1mpqc(1) MPQC mpqc(1)
2
6 mpqc - The Massively Parallel Quantum Chemistry program (MPQC) computes
7 the properties of molecules from first principles.
8 This documentation is divided into the following chapters:
10 o MPQC Overview
12 o Running MPQC
13 o MPQC Input
14 o Validating MPQC
15 o Running Psi 3 from MPQC
16 o CCA Components
17 o MPQC License
18 o MPQC Warranty
20 The Massively Parallel Quantum Chemistry program (MPQC) computes the
21 properties of molecules, ab initio, on a wide variety of computer
22 architectures.
23 MPQC can compute closed shell and general restricted open-shell
24 Hartree-Fock energies and gradients, second order open-shell
25 perturbation theory (OPT2[2]) and Z-averaged perturbation theory
26 (ZAPT2) energies, and second order closed shell Moeller-Plesset
27 perturbation theory energies and gradients. It also includes methods
28 for optimizing molecules in either Cartesian or internal coordinates.
29 MPQC is designed using object-oriented programming techniques and
30 implemented in the C++ programming language.
32 This chapter explains how to run MPQC in a variety of environments.
33 The first two sections give general information on running MPQC:
34 o Command Line Options
35 o Environmental Variables
36 The final sections given specific information on running MPQC in
37 different environments:
38 o Shared Memory Multiprocessor with SysV IPC
39 o Shared Memory Multiprocessor with POSIX Threads
40 o Shared or Distributed Memory Multiprocessor with MPI
41 o Special Notes for MP2 Gradients
42 o Special Notes for MP2-R12 energies
43 o Special Notes for CCA Components
44 Command Line Options
45 MPQC can be given options followed by an optional input file name. If
46 the input file name is not given, it will default to 'mpqc.in'. The
47 following command line options are recognized:
48 -o Gives the name of the output file. The default is the console.
49 -i Convert a simple input file to an object oriented input file and
50 write the result to the ouput. No calculations are done.
51 -messagegrp
52 A ParsedKeyVal specification of a MessageGrp object. The default
53 depends on how MPQC was compiled.
54 -memorygrp
55 A ParsedKeyVal specification of a MemoryGrp object. The default
56 depends on how MPQC was compiled.
57 -threadgrp
58 A ParsedKeyVal specification of a ThreadGrp object. The default
59 depends on how MPQC was compiled.
60 -integral
61 A ParsedKeyVal specification of an Integral object. The default is
62 IntegralV3. Note that some MolecularEnergy specializations require
63 specific choices of Integral specializations and may not work with
64 IntegralV3.
65 -l Sets a limit on the number of basis functions. The default is zero,
66 which means an unlimited number of basis functions.
67 -W Sets the working directory. The default is the current directory.
68 -c Check the input and exit.
69 -v Print the version number.
70 -w Print the warranty information (there is no warranty).
71 -d If a debugger object was given in the input, start the debugger
72 running as soon as MPQC is started.
73 -h Print a list of options.
74 -f The name of an object-oriented input file. The default is mpqc.in.
75 This cannot be used if another input file is specified. This option
76 is deprecated, as both input file formats can be read by given the
77 input file name on the command line without any option flags.
78 -cca-path
79 A colon-separated list of directories in which CCA component
80 libraries may be found.
81 -cca-load
82 A colon-separated list of sidl class names for CCA components which
83 will be instantiated from the libraries found in the path given by
84 -cca-path
85 Some MPI environments do not pass the command line to slave programs,
86 but supply it when MPI_Init is called. To make MPQC call MPI_Init with
87 the correct arguments as early as possible use the configure option
88 --enable-always-use-mpi.
89 Environmental Variables
90 MPQC looks at five environmental variables to set up communication,
91 find library files, and specify the default Integral object. Machine
92 specific libraries and utilities to run programs in parallel might look
93 at other environment variables as well. The five that apply on all
94 platforms are:
95 SCLIBDIR
96 The name of the library directory. See the GaussianBasisSet
97 documentation and look below for more information.
98 MESSAGEGRP
99 A ParsedKeyVal specification of a MessageGrp object. The default
100 depends on how MPQC was compiled. See the MessageGrp class
101 documentation for more information.
102 MEMORYGRP
103 A ParsedKeyVal specification of a MemoryGrp object. The default
104 depends on how MPQC was compiled and the MessageGrp in use.
105 THREADGRP
106 A ParsedKeyVal specification of a ThreadGrp object. The default
107 depends on how MPQC was compiled.
108 INTEGRAL
109 A ParsedKeyVal specification of an Integral object. The default is
110 IntegralV3. Note that some MolecularEnergy specializations require
111 specific choices of Integral specializations and may not work with
112 IntegralV3.
113 By default, MPQC tries to find library files first in the lib
114 subdirectory of the installation directory and then the source code
115 directory. If the library files cannot be found, MPQC must be notified
116 of the new location with the environmental variable SCLIBDIR.
117 For example, if you need to run MPQC on a machine that doesn't have the
118 source code distribution in the same place as it was located on the
119 machine on which MPQC is compiled you must do something like the
120 following on the machine with the source code:
121 cd mpqc/lib
122 tar cvf ../sclib.tar basis atominfo.kv
123 Then transfer sclib.tar to the machine on which you want to run MPQC
124 and do something like
125 mkdir ~/sclib
126 cd ~/sclib
127 tar xvf ../sclib.tar
128 setenv SCLIBDIR ~/sclib
129 The setenv command is specific to the C-shell. You will need to do what
130 is appropriate for your shell.
131 The other three keywords specify objects. This is done by giving a mini
132 ParsedKeyVal input in a string. The object is anonymous, that is, no
133 keyword is associated with it. Here is an example:
134 setenv MESSAGEGRP '<ShmMessageGrp>:(n = 4)'
135 Shared Memory Multiprocessor with SysV IPC
136 By default, MPQC will run on only one CPU. To specify more, you can
137 give a ShmMessageGrp object on the command line. The following would
138 run MPQC in four processes:
139 mpqc -messagegrp '<ShmMessageGrp>:(n = 4)' input_file
140 Alternately, the ShmMessageGrp object can be given as an environmental
141 variable:
142 setenv MESSAGEGRP '<ShmMessageGrp>:(n = 4)'
143 mpqc input_file
144 If MPQC should unexpectedly die, shared memory segments and semaphores
145 will be left on the machine. These should be promptly cleaned up or
146 other jobs may be prevented from running successfully. To see if you
147 have any of these resources allocated, use the ipcs command. The output
148 will look something like:
149 IPC status from /dev/kmem as of Wed Mar 13 14:42:18 1996
150 T ID KEY MODE OWNER GROUP
151 Message Queues:
152 Shared Memory:
153 m 288800 0x00000000 --rw------- cljanss user
154 Semaphores:
155 s 390 0x00000000 --ra------- cljanss user
156 s 391 0x00000000 --ra------- cljanss user
157 To remove the IPC resources used by cljanss in the above example on
158 IRIX, type:
159 ipcrm -m 288800
160 ipcrm -s 390
161 ipcrm -s 391
162 And on Linux, type:
163 ipcrm shm 288800
164 ipcrm sem 390
165 ipcrm sem 391
166 Shared Memory Multiprocessor with POSIX Threads
167 By default, MPQC will run with only one thread. To specify more, you
168 can give a PthreadThreadGrp object on the command line. MPQC is not
169 parallelized to as large an extent with threads as it is with the more
170 conventional distributed memory model, so you might not get the best
171 performance using this technique. On the other the memory overhead is
172 lower and no interprocess communication is needed.
173 The following would run MPQC in four threads:
174 mpqc -threadgrp '<PthreadThreadGrp>:(num_threads = 4)' input_file
175 Alternately, the PthreadThreadGrp object can be given as an
176 environmental variable:
177 setenv THREADGRP '<PthreadThreadGrp>:(num_threads = 4)'
178 mpqc input_file
179 Shared or Distributed Memory Multiprocessor with MPI
180 A MPIMessageGrp object is used to run using MPI. The number of nodes
181 used is determined by the MPI run-time and is not specified as input
182 data to MPIMessageGrp.
183 mpqc -messagegrp '<MPIMessageGrp>:()' input_file
184 Alternately, the MPIMessageGrp object can be given as an environmental
185 variable:
186 setenv MESSAGEGRP '<MPIMessageGrp>:()'
187 mpqc input_file
188 Usually, a special command is needed to start MPI jobs; typically it is
189 named mpirun.
190 Special Notes for MP2 Gradients
191 The MP2 gradient algorithm uses MemoryGrp object to access distributed
192 shared memory. The MTMPIMemoryGrp class is the most efficient and
193 reliable implementation of MemoryGrp. It requires a multi-thread aware
194 MPI implementation, which is still not common. To run MP2 gradients on
195 a machine with POSIX threads and an multi-thread aware MPI, use:
196 mpqc -messagegrp '<MPIMessageGrp>:()' \
197 -threadgrp '<PthreadThreadGrp>:()' \
198 -memorygrp '<MTMPIMemoryGrp>:()' \
199 input_file
200 or
201 setenv MESSAGEGRP '<MPIMessageGrp>:()'
202 setenv THREADGRP '<PthreadThreadGrp>:()'
203 setenv MEMORYGRP '<MTMPIMemoryGrp>:()'
204 mpqc input_file
205 Special Notes for MP2-R12 energies
206 Distributed Memory
207 The MP2-R12 energy algorithm is similar to the MP2 energy algorithm
208 that uses MemoryGrp object to access distributed memory. Hence the
209 MTMPIMemoryGrp is the recommended implementation of MemoryGrp for such
210 computations (see Special Notes for MP2 Gradients).
211 Disk I/O
212 In contrast to the MP2 energy and gradient algorithms, the MP2-R12
213 energy algorithm may have to use disk to store transformed MO integrals
214 if a single pass through the AO integrals is not possible due to
215 insufficient memory. The best option in such case is to increase the
216 total amount of memory available to the computation by either
217 increasing the number of tasks or the amount of memory per task or
218 both.
219 When increasing memory further is not possible, the user has to specify
220 which type of disk I/O should be used for the MP2-R12 energy algorithm.
221 It is done through the r12ints keyword in input for the MBPT2_R12
222 object. The default choice is to use POSIX I/O on the node on which
223 task 0 resides. This kind of disk I/O is guaranteed to work on all
224 parallel machines, provided there's enough disk space on the node.
225 However, this is hardly most efficient on machines with some sort of
226 parallel I/O available. On machines which have an efficient
227 implementation of MPI-IO the r12ints should be set instead to mpi-mem.
228 This will force the MBPT2_R12 object to use MPI-IO for disk I/O. It is
229 user's responsibility to make sure that the MO integrals file resides
230 on an MPI-IO-compatible file system. Hence the r12ints_file keyword,
231 which specifies the name of the MO integrals file, should be set to a
232 location which is guaranteed to work properly with MPI-IO. For example,
233 on IBM SP and other IBM machines which have General Parallel File
234 System (GPFS), the user should set r12ints = mpi-mem and r12ints_file
235 to a file on a GPFS file system.
236 Integral object
237 At the moment, MBPT2_R12 objects require specific specialization of
238 Integral, IntegralCints. Thus in order to compute MP2-R12 energies,
239 your version of MPQC needs to be compiled with support for
240 IntegralCints. A free, open-source library called libint is a
241 prerequisite for IntegralCintsIn order to use IntegralCints as the
242 default Integral object, add -integral '<IntegralCints>:()' to the
243 command line, or set environmental variable INTEGRAL to
244 '<IntegralCints>:()'.
245 Special Notes for CCA Components
246 Common Component Architecture (CCA)
247 Portions of MPQC functionality are being packaged into CCA components.
248 For general overviews of CCA technology and framework usage, please see
249 www.cca-forum.org (the tutorial in particular) and the cca-chem-apps
250 documentation. MPQC components may be utilized directly within the
251 ccaffeine framework, while some components may be instantiated and used
252 within MPQC itself, making use of an embedded CCA framework.
253 CCA Runtime Environment
254 For MPQC runs utilizing embedded components, the runtime environment
255 for the CCA framework must be specified. The colon-separated path used
256 to locate component libraries must be specified either using the -cca-
257 path command-line option or using the cca_path key within the mpqc
258 section of a keyval input. The colon-separated list of component sidl
259 class names which will be referenced within the input must be specified
260 using either the -cca-load command-line option or using the cca_load
261 key within the mpqc section of a keyval input. If defaults for the cca-
262 path and cca-load options are desired, do_cca must be set to yes in the
263 keyval input.
265 MPQC supports two input formats. The primary input is an object
266 oriented format which gives users access to all of MPQC's options. The
267 second format allows access to a subset of MPQC's capabilities, but is
268 more intuitive and easier to learn. New users are advised to start with
269 the simplified format. MPQC can be used to convert the simplified
270 format to the full object-oriented format with the -i option.
271 Each of these input formats is described in the following two chapters:
272 o Simple Input
273 o Object-Oriented Input
275 The simple input format consists of keywords followed by a ':' followed
276 by a value. The keywords are case sensitive. The values might be
277 modified by options found in parenthesis. For example, the following
278 input performs an optimization of water using density functional theory
279 with the B3LYP exchange-correlation functional:
280 % B3LYP optimization of water
281 optimize: yes
282 method: KS (xc = B3LYP)
283 basis: 3-21G*
284 molecule: (angstrom)
285 O 0.172 0.000 0.000
286 H 0.745 0.000 0.754
287 H 0.745 0.000 -0.754
288 Comments begin with a % and continue to the end of the line. Basis set
289 names containing special characters, such as a space or parentheses,
290 must be quoted inside a pair of double quotes. The accepted keywords
291 are:
292 molecule
293 Gives the atoms types and coordinates. The following options can be
294 used
295 bohr
296 The coordinates are given in Bohr.
297 angstrom
298 The coordinates are given in Angstroms (the default).
299 charge
300 This option can be given after an 'element x y z' quadruple. This
301 will override the charge on the atom. For example, (charge = 0) can
302 be given for the ghost atoms in a counterpoise correction
303 calculation.
304 multiplicity
305 Gives the multiplicity of the molecule. The default is 1.
306 optimize
307 If yes, then an optimization will be performed. The default is no.
308 The following options can be given.
309 cartesian
310 Use Cartesian coordinates.
311 internal
312 Use internal coordinates.
313 redundant
314 Use redundant internal coordinates.
315 gradient
316 If yes, then a gradient calculation will be performed. The default
317 is no.
318 frequencies
319 If yes, then the frequencies will be obtained. The default is no.
320 charge
321 Specificies the charge on the molecule. The default is 0.
322 method
323 Specifices the method. There is no default and the possible values
324 are:
325 HF Hartree-Fock. Unrestricted HF is used if multiplicity > 1
326 RHF
327 Restricted Hartree-Fock.
328 UHF
329 Unrestricted Hartree-Fock.
330 KS Kohn-Sham. Unrestricted KS is used if multiplicity > 1
331 RKS
332 Restricted Kohn-Sham.
333 UKS
334 Unrestricted Kohn-Sham.
335 MP2
336 Second order Moeller-Plesset perturbation theory. Only available
337 for multiplicity = 1.
338 MP2-R12/A
339 The A version of MP2-R12. Only available for multiplicity = 1. An
340 auxiliary basis may be specified. No gradient, optimization, or
341 frequencies are possible.
342 MP2-R12/A'
343 The A' version of MP2-R12. Only available for multiplicity = 1. An
344 auxiliary basis may be specified. No gradient, optimization, or
345 frequencies are possible.
346 ZAPT2
347 Z-averaged perturbation theory. Only available for multiplicity >
348 1. No gradient, optimization, or frequencies are possible.
349 The following options are valid with the KS, RKS, and UKS methods:
350 grid
351 Specifies the grid to be used for numerical integrations. The
352 following values can be given:
353 xcoarse
354 coarse
355 medium
356 fine
357 xfine
358 ultrafine
359 xc Specifies the exchange-correlation functional. There is no default.
360 See the table in the StdDenFunctional class documentation for the
361 possible values.
362 The following options are valid with the MP2-R12/A and MP2-R12/A'
363 methods. These options are mutually exclusive:
364 abs
365 Use the standard Auxiliary Basis Set method.
366 abs+
367 Use the standard Auxiliary Basis Set method, but use the union of
368 the orbital and the given auxiliary basis as the actual auxiliary
369 basis set used.
370 cabs
371 Use the Complementary Auxiliary Basis Set method.
372 cabs+
373 Use the Complementary Auxiliary Basis Set method, but use the union
374 of the orbital and the given auxiliary basis as the actual
375 auxiliary basis set used.
376 The following options are valid with the MP2-R12/A' method:
377 ebc
378 Assume the Extended Brillion Condition to hold. This is the
379 default.
380 gbc
381 Assume the Generalized Brillion Condition to hold. This is the
382 default.
383 !ebc
384 Do not assume the Extended Brillion Condition to hold.
385 !gbc
386 Do not assume the Generalized Brillion Condition to hold.
387 basis
388 Specifies the basis set. There is no default. See the table in the
389 GaussianBasisSet class documentation for the available basis sets.
390 auxbasis
391 Specifies the auxiliary basis set for MP2-R12 methods. There is no
392 default. See the table in the GaussianBasisSet class documentation
393 for the available basis sets.
394 restart
395 Set to yes to restart an optimization. The default is no.
396 checkpoint
397 Set to no to not save checkpoint files during an optimization. The
398 default is yes.
399 symmetry
400 Specifices the Schoenflies symbol of the point group of the
401 molecule. The default is auto, which will cause to program to find
402 the highest order Abelian subgroup of the molecule.
403 docc
404 Gives the number of doubly occupied orbitals in each each
405 irreducible representation in a parenthesized list. The symmetry
406 must be specified and not be auto. The method must be restricted.
407 socc
408 Gives the number of single occupied orbitals in each each
409 irreducible representation in a parenthesized list. The symmetry
410 must be specified and not be auto. The method must be restricted.
411 alpha
412 Gives the number of alpha occupied orbitals in each each
413 irreducible representation in a parenthesized list. The symmetry
414 must be specified and not be auto. The method must be unrestricted.
415 beta
416 Gives the number of beta occupied orbitals in each each irreducible
417 representation in a parenthesized list. The symmetry must be
418 specified and not be auto. The method must be unrestricted.
419 frozen_docc
420 Gives the number of frozen core orbitals. Can be either a single
421 integer or a parenthesized list giving the frozen core orbitals in
422 each irreducible representation. In the latter case the symmetry
423 must be given and not be auto.
424 frozen_uocc
425 Gives the number of frozen virtual orbitals. Can be either a single
426 integer or a parenthesized list giving the frozen virtual orbitals
427 in each irreducible representation. In the latter case the symmetry
428 must be given and not be auto.
429 memory
430 Gives a hint for the amount of memory in bytes that can be used.
431 This is typically a lower bound, more memory will be used in
432 practice and the exact amount cannot be precisely controlled. The
433 format is a fixed or floating point number optionally followed
434 (without spaces) by one of the following suffixes: KB, MB, GB, KIB,
435 MIB, or GIB.
437 MPQC is an object-oriented program that directly allows the user to
438 specify objects that MPQC then manipulates to obtain energies,
439 properties, etc. This makes the input very flexible, but very complex.
440 However, most calculations should be quite similar to the one of the
441 examples given later in this chapter. The best way to get started is to
442 use one of the example input files and modify it to meet your needs.
443 The object-oriented input format is described in the following
444 sections:
445 o Overview of the Object-Oriented Input
446 o A Walk-Through of an Object-Oriented Input File
447 o Sample Object-Oriented Input Files
448 Overview of the Object-Oriented Input
449 MPQC starts off by creating a ParsedKeyVal object that parses the input
450 file specified on the command line. The format of the input file is
451 documented in the KeyVal documentation . It is basically a free format
452 input that associates keywords and logical groupings of keywords with
453 values. The values can be scalars, arrays, or objects.
454 The keywords recognized by MPQC begin with the mpqc prefix. That is,
455 they must be nested between an mpqc:( and a ). Alternately, each
456 keyword can be individually prefixed by mpqc:. The primary keywords are
457 given below. Some of the keywords specify objects, in which case the
458 object will require more ParsedKeyVal input. These objects are created
459 from the input by using their ParsedKeyVal constructors. These
460 constructors are documented with the source code documentation for the
461 class.
462 mole
463 This is the most important keyword for MPQC. It specifies the
464 MolecularEnergy object. This is an object that knows how to compute
465 the energy of a molecule. The specializations of MolecularEnergy
466 that are most commonly used are CLKS, HSOSKS, UKS, CLHF, HSOSHF,
467 UHF, and MBPT2.
468 opt
469 This keyword must be specified for optimizations. It specifies an
470 Optimize object. Usually, QNewtonOpt is best for finding minima and
471 EFCOpt is best for transition states.
472 freq
473 This keyword must be specified to compute frequencies. It specifies
474 a MolecularFrequencies object.
475 thread
476 This specifies an object of type ThreadGrp that can be used to
477 advantage on shared-memory multiprocessor machines for certain
478 types of calculations. This keyword can be overridden by giving the
479 ThreadGrp in the environment or command line. See the section on
480 running MPQC for more information.
481 integrals
482 This specifies an object of type Integral that will be used as the
483 default integral evaluator. If MP2-R12 is used, then this should be
484 set to use IntegralCints with a line like integrals<IntegralCints>:
485 ().
486 checkpoint
487 The value of this keyword is boolean.
488 <ul>
489 <li><tt>true</tt> and optimization is to be performed <br>
491 <tt>opt</tt> object will be checkpointed after each iteration.
493 The checkpoint file suffix is '.ckpt'.
494 <li><tt>true</tt> and optimization is not performed <br>
496 <tt>mole</tt> object will be checkpointed at intermediate points.
498 The manner in which
499 <tt>mole</tt> will be checkpointed depends on its particular type.
500 The checkpoint file suffix is usually '.wfn', however
501 in general it will depend on the particular specialization of
502 <tt>MolecularEnergy</tt>.
503 </ul>
505 The default is to not checkpoint.
507 </dd>
508 checkpoint_freq
510 This specifies how often to checkpoint certain MolecularEnergy
511 specializations which compute iteratively. Currently, mole objects
512 of SCF type can use this keyword. The default is 1, which means to
513 checkpoint after every iteration.
514 savestate
515 The value of this keyword is boolean. If true, then the states of
516 the Optimize and MolecularEnergy objects will be saved after the
517 calculation completes. The output file suffixes are '.ckpt' and
518 '.wfn', respectively. The default is to save state.
519 restart
520 The value of this keyword is boolean. If true, mpqc will attempt to
521 restart the calculation. If the checkpoint file is not found, the
522 calculation will continue as if the value were false. The default
523 is true.
524 restart_file
525 This gives the name of a file from which restart information is
526 read. If the file name ends with '.wfn' then MPQC will try to
527 restore a MolecularEnergy object from it and query for the opt
528 object in the input file. If the file name ends with '.ckpt' MPQC
529 will try to restore an Optimize object from this file. The default
530 file name is formed by appending '.ckpt' to the input file name
531 with the extension removed.
532 do_energy
533 The value of this keyword is boolean. If true a single point energy
534 calculation will be done for the MolecularEnergy object given with
535 the mole keyword. The default is true.
536 do_gradient
537 The value of this keyword is boolean. If true a single point
538 gradient calculation will be done for the MolecularEnergy object
539 given with the mole keyword. The default is false.
540 do_cca
541 The value of this keywork is boolean. If true the cca embedded
542 framework will be initialized. The default is false.
543 cca_path
544 The value of this keyword is a string that provides a colon-
545 separated list of directories in which CCA component libraries may
546 be found.
547 cca_load
548 The value of this keyword is a string that provides a colon-
549 separated list of sidl class names for CCA components which will be
550 instantiated from the libraries found in the path given by
551 cca_path.
552 optimize
553 The value of this keyword is boolean. If true and the opt keyword
554 was set to a valid value, then an optimization will be performed.
555 The default is true.
556 write_pdb
557 The value of this keyword is boolean. If true a PDB file with the
558 molecular coordinates will be written.
559 filename
560 The value of this keyword is a string that gives a name from which
561 checkpoint and other filenames are constructed. The default is the
562 basename of the input file.
563 print_timings
564 If this is true, timing information is printed at the end of the
565 run. The default is true.
566 There are also some utility keywords that tell mpqc some technical
567 details about how to do the calculation:
568 debug
569 This optional keyword gives a Debugger object which can be used to
570 help find the problem if MPQC encounters a catastrophic error.
571 matrixkit
572 This optional keyword gives a SCMatrixKit specialization which is
573 used to produce matrices of the desired type. The default is a
574 ReplSCMatrixKit which replicates matrices on all of the nodes.
575 Other choices are not thoroughly tested.
576 A Walk-Through of an Object-Oriented Input File
577 This example input does a Hartree-Fock calculation on water. Following
578 is the entire input, followed by a breakdown with descriptions.
579 % This input does a Hartree-Fock calculation on water.
580 molecule<Molecule>: (
581 symmetry = C2V
582 unit = angstrom
583 { atoms geometry } = {
584 O [ 0.00000000 0.00000000 0.37000000 ]
585 H [ 0.78000000 0.00000000 -0.18000000 ]
586 H [ -0.78000000 0.00000000 -0.18000000 ]
587 }
588 )
589 basis<GaussianBasisSet>: (
590 name = 'STO-3G'
591 molecule = $:molecule
592 )
593 mpqc: (
594 mole<CLHF>: (
595 molecule = $:molecule
596 basis = $:basis
597 )
598 )
599 We start with a descriptive comment. Comments begin with a %.
600 Everything from the % to the end of the line is ignored.
601 % This input does a Hartree-Fock calculation on water.
602 Now lets set up a Molecule object. The name of the object comes first,
603 it is molecule. Then, in angle brackets, comes the type of the
604 molecule, which is the class Molecule. The keyword and class name are
605 followed by a : and then several pieces of input grouped between a pair
606 of matching parentheses. These parentheses contain the information that
607 will be given to Molecule KeyVal constructor.
608 molecule<Molecule>: (
609 The point group of the molecule is needed. This is done by assigning
610 symmetry to a case insensitive Schoenflies symbol that is used to
611 initialize a PointGroup object. An Abelian point group should be used.
612 symmetry = C2V
613 The default unit for the Cartesian coordinates is Bohr. You can specify
614 other units by assigned unit to a string that will be used to
615 initialize a Units object.
616 unit = angstrom
617 Finally, the atoms and coordinates are given. This can be given in the
618 shorthand table syntax shown below. The headings of the table are the
619 keywords between the first pair of brackets. These are followed by an =
620 and another pair of brackets that contain the data. The first datum is
621 assigned to the first element of the array that corresponds to the
622 first heading, atom. The second datum is assigned to the first element
623 of the array associated with the second heading, geometry, and so on.
624 Here the second datum is actually a vector: the x, y and z coordinates
625 of the first atom.
626 { atoms geometry } = {
627 O [ 0.00000000 0.00000000 0.37000000 ]
628 H [ 0.78000000 0.00000000 -0.18000000 ]
629 H [ -0.78000000 0.00000000 -0.18000000 ]
630 }
631 )
632 Next, a basis set object is given.
633 basis<GaussianBasisSet>: (
634 name = 'STO-3G'
635 molecule = $:molecule
636 )
637 Now we will give the main body of input. All the subsequent keywords
638 will be grouped in the mpqc section of the input (that is, each keyword
639 will be prefixed with mpqc:).
640 mpqc: (
641 Next we give the mole keyword which provides a specialization of the
642 MolecularEnergy class. In this case we will do a closed-shell Hartree-
643 Fock calculation. That is done with an object of type CLHF. The
644 keywords that CLHF accepts are given with the documentation for the
645 CLHF class, usually in the description of the const RefKeyVal&
646 constructor for the class. Also with the CLHF documentation is a list
647 of parent classes. Each of the parent classes may also have input. This
648 input is included with the rest of the input for the child class.
649 mole<CLHF>: (
650 The next line specifies the molecule to be used. There are two things
651 to note, first that this is actually a reference to complete molecule
652 specification elsewhere in the input file. The $ indicates that this is
653 a reference and the keyword following the $ is the actual location of
654 the molecule. The : in front of the keyword means that the keyword is
655 not relative to the current location in the input, but rather relative
656 to the root of the tree of keywords. Thus, this line grabs the molecule
657 that was specified above. The molecule object could have been placed
658 here, but frequently it is necessary that several objects refer to the
659 exact same object and this can only be done using references.
660 The second point is that if you look at the documentation for CLHF, you
661 will see that it doesn't read molecule keyword. However, if you follow
662 its parent classes up to MolecularEnergy, you'll find that molecule is
663 indeed read.
664 molecule = $:molecule
665 Just as we gave molecule, specify the basis set with the basis keyword
666 as follows:
667 basis = $:basis
668 Now we close off the parentheses we opened above and we are finished.
669 )
670 )
671 Sample Object-Oriented Input Files
672 The easiest way to get started with mpqc is to start with one of sample
673 inputs that most nearly matches your problem. The src/bin/mpqc/samples
674 contains all of the sample inputs below:
675 o Hartree-Fock Energy
676 o MP2 Energy
677 o MP2-R12 energy
678 o Hartree-Fock Optimization
679 o Optimization with a Computed Guess Hessian
680 o Optimization Using Newton's Method
681 o Hartree-Fock Frequencies
682 o Giving Coordinates and a Guess Hessian
683 o Optimization with a Hydrogen Bond
684 o Fixed Coordinate Optimization
685 o Transition State Optimization
686 o Transition State Optimization with a Computed Guess Hessian
687 o Hartree-Fock energy with intermediate checkpointing
688 o MP2-R12 energy with intermediate checkpointing
689 o HF gradient computed from a previously computed HF wave funtion
690 o MP2 Energy computed using precomputed Hartree-Fock wave function
691 o CLHF energy using a CCA integrals component
692 Hartree-Fock Energy
693 The following input will compute the Hartree-Fock energy of water.
694 % emacs should use -*- KeyVal -*- mode
695 % molecule specification
696 molecule<Molecule>: (
697 symmetry = C2V
698 unit = angstrom
699 { atoms geometry } = {
700 O [ 0.00000000 0.00000000 0.37000000 ]
701 H [ 0.78000000 0.00000000 -0.18000000 ]
702 H [ -0.78000000 0.00000000 -0.18000000 ]
703 }
704 )
705 % basis set specification
706 basis<GaussianBasisSet>: (
707 name = 'STO-3G'
708 molecule = $:molecule
709 )
710 mpqc: (
711 checkpoint = no
712 savestate = no
713 % method for computing the molecule's energy
714 mole<CLHF>: (
715 molecule = $:molecule
716 basis = $:basis
717 memory = 16000000
718 )
719 )
720 MP2 Energy
721 The following input will compute the MP2 energy of water.
722 % emacs should use -*- KeyVal -*- mode
723 % molecule specification
724 molecule<Molecule>: (
725 symmetry = C2V
726 unit = angstrom
727 { atoms geometry } = {
728 O [ 0.00000000 0.00000000 0.37000000 ]
729 H [ 0.78000000 0.00000000 -0.18000000 ]
730 H [ -0.78000000 0.00000000 -0.18000000 ]
731 }
732 )
733 % basis set specification
734 basis<GaussianBasisSet>: (
735 name = 'STO-3G'
736 molecule = $:molecule
737 )
738 mpqc: (
739 checkpoint = no
740 savestate = no
741 % method for computing the molecule's energy
742 mole<MBPT2>: (
743 molecule = $:molecule
744 basis = $:basis
745 memory = 16000000
746 % reference wavefunction
747 reference<CLHF>: (
748 molecule = $:molecule
749 basis = $:basis
750 memory = 16000000
751 )
752 )
753 )
754 MP2-R12 energy
755 The following will compute the MP2-R12 energy of water in standard
756 approximation A' (MP2-R12/A').
757 % emacs should use -*- KeyVal -*- mode
758 % molecule specification
759 molecule<Molecule>: (
760 symmetry = C2V
761 unit = angstrom
762 { atoms geometry } = {
763 O [ 0.00000000 0.00000000 0.37000000 ]
764 H [ 0.78000000 0.00000000 -0.18000000 ]
765 H [ -0.78000000 0.00000000 -0.18000000 ]
766 }
767 )
768 % basis set specification
769 basis<GaussianBasisSet>: (
770 name = 'cc-pVDZ'
771 molecule = $:molecule
772 )
773 % auxiliary basis set specification
774 abasis<GaussianBasisSet>: (
775 name = 'aug-cc-pVDZ'
776 molecule = $:molecule
777 )
778 mpqc: (
779 checkpoint = no
780 savestate = no
781 % method for computing the molecule's energy
782 mole<MBPT2_R12>: (
783 molecule = $:molecule
784 basis = $:basis
785 aux_basis = $:abasis
786 stdapprox = 'A''
787 nfzc = 1
788 memory = 16000000
789 integrals<IntegralCints>:()
790 % reference wavefunction
791 reference<CLHF>: (
792 molecule = $:molecule
793 basis = $:basis
794 memory = 16000000
795 integrals<IntegralCints>:()
796 )
797 )
798 )
799 Hartree-Fock Optimization
800 The following input will optimize the geometry of water using the
801 quasi-Newton method.
802 % emacs should use -*- KeyVal -*- mode
803 % molecule specification
804 molecule<Molecule>: (
805 symmetry = C2V
806 unit = angstrom
807 { atoms geometry } = {
808 O [ 0.00000000 0.00000000 0.37000000 ]
809 H [ 0.78000000 0.00000000 -0.18000000 ]
810 H [ -0.78000000 0.00000000 -0.18000000 ]
811 }
812 )
813 % basis set specification
814 basis<GaussianBasisSet>: (
815 name = '6-31G*'
816 molecule = $:molecule
817 )
818 mpqc: (
819 checkpoint = no
820 savestate = no
821 % molecular coordinates for optimization
822 coor<SymmMolecularCoor>: (
823 molecule = $:molecule
824 generator<IntCoorGen>: (
825 molecule = $:molecule
826 )
827 )
828 % method for computing the molecule's energy
829 mole<CLHF>: (
830 molecule = $:molecule
831 basis = $:basis
832 coor = $..:coor
833 memory = 16000000
834 )
835 % optimizer object for the molecular geometry
836 opt<QNewtonOpt>: (
837 function = $..:mole
838 update<BFGSUpdate>: ()
839 convergence<MolEnergyConvergence>: (
840 cartesian = yes
841 energy = $..:..:mole
842 )
843 )
844 )
845 Optimization with a Computed Guess Hessian
846 The following input will optimize the geometry of water using the
847 quasi-Newton method. The guess Hessian will be computed at a lower
848 level of theory.
849 % emacs should use -*- KeyVal -*- mode
850 % molecule specification
851 molecule<Molecule>: (
852 symmetry = C2V
853 unit = angstrom
854 { atoms geometry } = {
855 O [ 0.00000000 0.00000000 0.37000000 ]
856 H [ 0.78000000 0.00000000 -0.18000000 ]
857 H [ -0.78000000 0.00000000 -0.18000000 ]
858 }
859 )
860 % basis set specification
861 basis<GaussianBasisSet>: (
862 name = '6-31G*'
863 molecule = $:molecule
864 )
865 mpqc: (
866 checkpoint = no
867 savestate = no
868 % molecular coordinates for optimization
869 coor<SymmMolecularCoor>: (
870 molecule = $:molecule
871 generator<IntCoorGen>: (
872 molecule = $:molecule
873 )
874 )
875 % method for computing the molecule's energy
876 mole<CLHF>: (
877 molecule = $:molecule
878 basis = $:basis
879 coor = $..:coor
880 memory = 16000000
881 guess_hessian<FinDispMolecularHessian>: (
882 molecule = $:molecule
883 only_totally_symmetric = yes
884 eliminate_cubic_terms = no
885 checkpoint = no
886 energy<CLHF>: (
887 molecule = $:molecule
888 memory = 16000000
889 basis<GaussianBasisSet>: (
890 name = '3-21G'
891 molecule = $:molecule
892 )
893 )
894 )
895 )
896 % optimizer object for the molecular geometry
897 opt<QNewtonOpt>: (
898 function = $..:mole
899 update<BFGSUpdate>: ()
900 convergence<MolEnergyConvergence>: (
901 cartesian = yes
902 energy = $..:..:mole
903 )
904 )
905 )
906 Optimization Using Newton's Method
907 The following input will optimize the geometry of water using the
908 Newton's method. The Hessian will be computed at each step in the
909 optimization. However, Hessian recomputation is usually not worth the
910 cost; try using the computed Hessian as a guess Hessian for a quasi-
911 Newton method before resorting to a Newton optimization.
912 % Emacs should use -*- KeyVal -*- mode
913 % molecule specification
914 molecule<Molecule>: (
915 symmetry = c2v
916 unit = angstrom
917 { atoms geometry } = {
918 O [ 0.00000000 0.00000000 0.36937294 ]
919 H [ 0.78397590 0.00000000 -0.18468647 ]
920 H [ -0.78397590 0.00000000 -0.18468647 ]
921 }
922 )
923 % basis set specification
924 basis<GaussianBasisSet>: (
925 name = '3-21G'
926 molecule = $:molecule
927 )
928 mpqc: (
929 checkpoint = no
930 savestate = no
931 restart = no
932 % molecular coordinates for optimization
933 coor<SymmMolecularCoor>: (
934 molecule = $:molecule
935 generator<IntCoorGen>: (
936 molecule = $:molecule
937 )
938 )
939 do_energy = no
940 do_gradient = no
941 % method for computing the molecule's energy
942 mole<CLHF>: (
943 molecule = $:molecule
944 basis = $:basis
945 memory = 16000000
946 coor = $..:coor
947 guess_wavefunction<CLHF>: (
948 molecule = $:molecule
949 total_charge = 0
950 basis<GaussianBasisSet>: (
951 molecule = $:molecule
952 name = 'STO-3G'
953 )
954 memory = 16000000
955 )
956 hessian<FinDispMolecularHessian>: (
957 only_totally_symmetric = yes
958 eliminate_cubic_terms = no
959 checkpoint = no
960 )
961 )
962 optimize = yes
963 % optimizer object for the molecular geometry
964 opt<NewtonOpt>: (
965 print_hessian = yes
966 max_iterations = 20
967 function = $..:mole
968 convergence<MolEnergyConvergence>: (
969 cartesian = yes
970 energy = $..:..:mole
971 )
972 )
973 )
974 Hartree-Fock Frequencies
975 The following input will compute Hartree-Fock frequencies by finite
976 displacements. A thermodynamic analysis will also be performed. If
977 optimization input is also provided, then the optimization will be run
978 first, then the frequencies.
979 % emacs should use -*- KeyVal -*- mode
980 % molecule specification
981 molecule<Molecule>: (
982 symmetry = C1
983 { atoms geometry } = {
984 O [ 0.0000000000 0.0000000000 0.8072934188 ]
985 H [ 1.4325589285 0.0000000000 -0.3941980761 ]
986 H [ -1.4325589285 0.0000000000 -0.3941980761 ]
987 }
988 )
989 % basis set specification
990 basis<GaussianBasisSet>: (
991 name = 'STO-3G'
992 molecule = $:molecule
993 )
994 mpqc: (
995 checkpoint = no
996 savestate = no
997 % method for computing the molecule's energy
998 mole<CLHF>: (
999 molecule = $:molecule
1000 basis = $:basis
1001 memory = 16000000
1002 )
1003 % vibrational frequency input
1004 freq<MolecularFrequencies>: (
1005 molecule = $:molecule
1006 )
1007 )
1008 Giving Coordinates and a Guess Hessian
1009 The following example shows several features that are really
1010 independent. The variable coordinates are explicitly given, rather than
1011 generated automatically. This is especially useful when a guess Hessian
1012 is to be provided, as it is here. This Hessian, as given by the user,
1013 is not complete and the QNewtonOpt object will fill in the missing
1014 values using a guess the Hessian provided by the MolecularEnergy
1015 object. Also, fixed coordinates are given in this sample input.
1016 % emacs should use -*- KeyVal -*- mode
1017 % molecule specification
1018 molecule<Molecule>: (
1019 symmetry = C1
1020 { atoms geometry } = {
1021 H [ 0.088 2.006 1.438 ]
1022 O [ 0.123 3.193 0.000 ]
1023 H [ 0.088 2.006 -1.438 ]
1024 O [ 4.502 5.955 -0.000 ]
1025 H [ 2.917 4.963 -0.000 ]
1026 H [ 3.812 7.691 -0.000 ]
1027 }
1028 )
1029 % basis set specification
1030 basis<GaussianBasisSet>: (
1031 name = 'STO-3G'
1032 molecule = $:molecule
1033 )
1034 mpqc: (
1035 checkpoint = no
1036 savestate = no
1037 % method for computing the molecule's energy
1038 mole<CLHF>: (
1039 molecule = $:molecule
1040 basis = $:basis
1041 coor = $..:coor
1042 memory = 16000000
1043 )
1044 % molecular coordinates for optimization
1045 coor<SymmMolecularCoor>: (
1046 molecule = $:molecule
1047 generator<IntCoorGen>: (
1048 molecule = $:molecule
1049 extra_bonds = [ 2 5 ]
1050 )
1051 % use these instead of generated coordinates
1052 variable<SetIntCoor>: [
1053 <StreSimpleCo>:( atoms = [ 2 5 ] )
1054 <BendSimpleCo>:( atoms = [ 2 5 4 ] )
1055 <OutSimpleCo>: ( atoms = [ 5 2 1 3 ] )
1056 <SumIntCoor>: (
1057 coor: [
1058 <StreSimpleCo>:( atoms = [ 1 2 ] )
1059 <StreSimpleCo>:( atoms = [ 2 3 ] )
1060 ]
1061 coef = [ 1.0 1.0 ]
1062 )
1063 <SumIntCoor>: (
1064 coor: [
1065 <StreSimpleCo>:( atoms = [ 4 5 ] )
1066 <StreSimpleCo>:( atoms = [ 4 6 ] )
1067 ]
1068 coef = [ 1.0 1.0 ]
1069 )
1070 <BendSimpleCo>:( atoms = [ 1 2 3 ] )
1071 <BendSimpleCo>:( atoms = [ 5 4 6 ] )
1072 ]
1073 % these are fixed by symmetry anyway,
1074 fixed<SetIntCoor>: [
1075 <SumIntCoor>: (
1076 coor: [
1077 <StreSimpleCo>:( atoms = [ 1 2 ] )
1078 <StreSimpleCo>:( atoms = [ 2 3 ] )
1079 ]
1080 coef = [ 1.0 -1.0 ]
1081 )
1082 <SumIntCoor>: (
1083 coor: [
1084 <StreSimpleCo>:( atoms = [ 4 5 ] )
1085 <StreSimpleCo>:( atoms = [ 4 6 ] )
1086 ]
1087 coef = [ 1.0 -1.0 ]
1088 )
1089 <TorsSimpleCo>:( atoms = [ 2 5 4 6] )
1090 <OutSimpleCo>:( atoms = [ 3 2 6 4 ] )
1091 <OutSimpleCo>:( atoms = [ 1 2 6 4 ] )
1092 ]
1093 )
1094 % optimizer object for the molecular geometry
1095 opt<QNewtonOpt>: (
1096 function = $..:mole
1097 update<BFGSUpdate>: ()
1098 convergence<MolEnergyConvergence>: (
1099 cartesian = yes
1100 energy = $..:..:mole
1101 )
1102 % give a partial guess hessian in internal coordinates
1103 % the missing elements will be filled in automatically
1104 hessian = [
1105 [ 0.0109261670 ]
1106 [ -0.0004214845 0.0102746106 ]
1107 [ -0.0008600592 0.0030051330 0.0043149957 ]
1108 [ 0.0 0.0 0.0 ]
1109 [ 0.0 0.0 0.0 ]
1110 [ 0.0 0.0 0.0 ]
1111 [ 0.0 0.0 0.0 ]
1112 ]
1113 )
1114 )
1115 Optimization with a Hydrogen Bond
1116 The automatic internal coordinate generator will fail if it cannot find
1117 enough redundant internal coordinates. In this case, the internal
1118 coordinate generator must be explicitly created in the input and given
1119 extra connectivity information, as is shown below.
1120 % emacs should use -*- KeyVal -*- mode
1121 % molecule specification
1122 molecule<Molecule>: (
1123 symmetry = C1
1124 { atoms geometry } = {
1125 H [ 0.088 2.006 1.438 ]
1126 O [ 0.123 3.193 0.000 ]
1127 H [ 0.088 2.006 -1.438 ]
1128 O [ 4.502 5.955 -0.000 ]
1129 H [ 2.917 4.963 -0.000 ]
1130 H [ 3.812 7.691 -0.000 ]
1131 }
1132 )
1133 % basis set specification
1134 basis<GaussianBasisSet>: (
1135 name = 'STO-3G'
1136 molecule = $:molecule
1137 )
1138 mpqc: (
1139 checkpoint = no
1140 savestate = no
1141 % method for computing the molecule's energy
1142 mole<CLHF>: (
1143 molecule = $:molecule
1144 basis = $:basis
1145 coor = $..:coor
1146 memory = 16000000
1147 )
1148 % molecular coordinates for optimization
1149 coor<SymmMolecularCoor>: (
1150 molecule = $:molecule
1151 % give an internal coordinate generator that knows about the
1152 % hydrogen bond between atoms 2 and 5
1153 generator<IntCoorGen>: (
1154 molecule = $:molecule
1155 extra_bonds = [ 2 5 ]
1156 )
1157 )
1158 % optimizer object for the molecular geometry
1159 opt<QNewtonOpt>: (
1160 function = $..:mole
1161 update<BFGSUpdate>: ()
1162 convergence<MolEnergyConvergence>: (
1163 cartesian = yes
1164 energy = $..:..:mole
1165 )
1166 )
1167 )
1168 Fixed Coordinate Optimization
1169 This example shows how to selectively fix internal coordinates in an
1170 optimization. Any number of linearly independent coordinates can be
1171 given. These coordinates must remain linearly independent throughout
1172 the optimization, a condition that might not hold since the coordinates
1173 can be nonlinear.
1174 By default, the initial fixed coordinates' values are taken from the
1175 cartesian geometry given by the Molecule object; however, the molecule
1176 will be displaced to the internal coordinate values given with the
1177 fixed internal coordinates if have_fixed_values keyword is set to true,
1178 as shown in this example. In this case, the initial cartesian geometry
1179 should be reasonably close to the desired initial geometry and all of
1180 the variable coordinates will be frozen to their original values during
1181 the initial displacement.
1182 % emacs should use -*- KeyVal -*- mode
1183 % molecule specification
1184 molecule<Molecule>: (
1185 symmetry = CS
1186 { atoms geometry } = {
1187 H [ 3.04 -0.69 -1.59 ]
1188 H [ 3.04 -0.69 1.59 ]
1189 N [ 2.09 -0.48 -0.00 ]
1190 C [ -0.58 -0.15 0.00 ]
1191 H [ -1.17 1.82 0.00 ]
1192 H [ -1.41 -1.04 -1.64 ]
1193 H [ -1.41 -1.04 1.64 ]
1194 }
1195 )
1196 % basis set specification
1197 basis<GaussianBasisSet>: (
1198 name = '3-21G*'
1199 molecule = $:molecule
1200 )
1201 mpqc: (
1202 checkpoint = no
1203 savestate = no
1204 % molecular coordinates for optimization
1205 coor<SymmMolecularCoor>: (
1206 molecule = $:molecule
1207 generator<IntCoorGen>: (
1208 molecule = $:molecule
1209 )
1210 have_fixed_values = yes
1211 fixed<SetIntCoor>: [
1212 <OutSimpleCo>: ( value = -0.1
1213 label = 'N-inversion'
1214 atoms = [4 3 2 1] )
1215 ]
1216 )
1217 % method for computing the molecule's energy
1218 mole<CLHF>: (
1219 molecule = $:molecule
1220 basis = $:basis
1221 coor = $..:coor
1222 memory = 16000000
1223 )
1224 % optimizer object for the molecular geometry
1225 opt<QNewtonOpt>: (
1226 max_iterations = 20
1227 function = $..:mole
1228 update<BFGSUpdate>: ()
1229 convergence<MolEnergyConvergence>: (
1230 cartesian = yes
1231 energy = $..:..:mole
1232 )
1233 )
1234 )
1235 Transition State Optimization
1236 This example shows a transition state optimization of the N-inversion
1237 in $thrm{CH}_3thrm{NH}_2$ using mode following. The initial geometry
1238 was obtained by doing a few fixed coordinate optimizations along the
1239 inversion coordinate.
1240 % emacs should use -*- KeyVal -*- mode
1241 % molecule specification
1242 molecule<Molecule>: (
1243 symmetry = CS
1244 { atoms geometry } = {
1245 H [ 3.045436 -0.697438 -1.596748 ]
1246 H [ 3.045436 -0.697438 1.596748 ]
1247 N [ 2.098157 -0.482779 -0.000000 ]
1248 C [ -0.582616 -0.151798 0.000000 ]
1249 H [ -1.171620 1.822306 0.000000 ]
1250 H [ -1.417337 -1.042238 -1.647529 ]
1251 H [ -1.417337 -1.042238 1.647529 ]
1252 }
1253 )
1254 % basis set specification
1255 basis<GaussianBasisSet>: (
1256 name = '3-21G*'
1257 molecule = $:molecule
1258 )
1259 mpqc: (
1260 checkpoint = no
1261 savestate = no
1262 % molecular coordinates for optimization
1263 coor<SymmMolecularCoor>: (
1264 molecule = $:molecule
1265 generator<IntCoorGen>: (
1266 molecule = $:molecule
1267 )
1268 followed<OutSimpleCo> = [ 'N-inversion' 4 3 2 1 ]
1269 )
1270 % method for computing the molecule's energy
1271 mole<CLHF>: (
1272 molecule = $:molecule
1273 basis = $:basis
1274 coor = $..:coor
1275 memory = 16000000
1276 )
1277 % optimizer object for the molecular geometry
1278 opt<EFCOpt>: (
1279 transition_state = yes
1280 mode_following = yes
1281 max_iterations = 20
1282 function = $..:mole
1283 update<PowellUpdate>: ()
1284 convergence<MolEnergyConvergence>: (
1285 cartesian = yes
1286 energy = $..:..:mole
1287 )
1288 )
1289 )
1290 Transition State Optimization with a Computed Guess Hessian
1291 This example shows a transition state optimization of the N-inversion
1292 in $thrm{CH}_3thrm{NH}_2$ using mode following. The initial geometry
1293 was obtained by doing a few fixed coordinate optimizations along the
1294 inversion coordinate. An approximate guess Hessian will be computed,
1295 which makes the optimiziation converge much faster in this case.
1296 % emacs should use -*- KeyVal -*- mode
1297 % molecule specification
1298 molecule<Molecule>: (
1299 symmetry = CS
1300 { atoms geometry } = {
1301 H [ 3.045436 -0.697438 -1.596748 ]
1302 H [ 3.045436 -0.697438 1.596748 ]
1303 N [ 2.098157 -0.482779 -0.000000 ]
1304 C [ -0.582616 -0.151798 0.000000 ]
1305 H [ -1.171620 1.822306 0.000000 ]
1306 H [ -1.417337 -1.042238 -1.647529 ]
1307 H [ -1.417337 -1.042238 1.647529 ]
1308 }
1309 )
1310 % basis set specification
1311 basis<GaussianBasisSet>: (
1312 name = '3-21G*'
1313 molecule = $:molecule
1314 )
1315 mpqc: (
1316 checkpoint = no
1317 savestate = no
1318 % molecular coordinates for optimization
1319 coor<SymmMolecularCoor>: (
1320 molecule = $:molecule
1321 generator<IntCoorGen>: (
1322 molecule = $:molecule
1323 )
1324 followed<OutSimpleCo> = [ 'N-inversion' 4 3 2 1 ]
1325 )
1326 % method for computing the molecule's energy
1327 mole<CLHF>: (
1328 molecule = $:molecule
1329 basis = $:basis
1330 coor = $..:coor
1331 memory = 16000000
1332 guess_hessian<FinDispMolecularHessian>: (
1333 molecule = $:molecule
1334 only_totally_symmetric = yes
1335 eliminate_cubic_terms = no
1336 checkpoint = no
1337 energy<CLHF>: (
1338 molecule = $:molecule
1339 memory = 16000000
1340 basis<GaussianBasisSet>: (
1341 name = '3-21G'
1342 molecule = $:molecule
1343 )
1344 )
1345 )
1346 )
1347 % optimizer object for the molecular geometry
1348 opt<EFCOpt>: (
1349 transition_state = yes
1350 mode_following = yes
1351 max_iterations = 20
1352 function = $..:mole
1353 update<PowellUpdate>: ()
1354 convergence<MolEnergyConvergence>: (
1355 cartesian = yes
1356 energy = $..:..:mole
1357 )
1358 )
1359 )
1360 Hartree-Fock energy with intermediate checkpointing
1361 The following two sections demonstrate how MPQC can be used to save the
1362 mole object periodically. This input will compute the Hartree-Fock
1363 energy of water while saving the mole object every 3 iterations.
1364 % emacs should use -*- KeyVal -*- mode
1365 % molecule specification
1366 molecule<Molecule>: (
1367 symmetry = C2V
1368 unit = angstrom
1369 { atoms geometry } = {
1370 O [ 0.00000000 0.00000000 0.37000000 ]
1371 H [ 0.78000000 0.00000000 -0.18000000 ]
1372 H [ -0.78000000 0.00000000 -0.18000000 ]
1373 }
1374 )
1375 % basis set specification
1376 basis<GaussianBasisSet>: (
1377 name = 'STO-3G'
1378 molecule = $:molecule
1379 )
1380 mpqc: (
1381 checkpoint = yes
1382 filename = 'h2o-rhf-STO3G'
1383 checkpoint_freq = 3
1384 savestate = no
1385 % method for computing the molecule's energy
1386 mole<CLHF>: (
1387 molecule = $:molecule
1388 basis = $:basis
1389 memory = 16000000
1390 )
1391 )
1392 The mole object will be saved to files named 'h2o-rhf-
1393 STO3G.wfn.<iter#>.tmp' where <iter#> is the SCF iteration number (3, 6,
1394 etc.). Only the most recent file is kept, files from previous
1395 iterations are removed automatically. Keyword filename here is used to
1396 set the default file name prefix.
1397 MP2-R12 energy with intermediate checkpointing
1398 The following input will compute the MP2-R12 energy of water in
1399 standard approximation A' (MP2-R12/A') while saving the mole object at
1400 intermediate checkpoints.
1401 % emacs should use -*- KeyVal -*- mode
1402 % molecule specification
1403 molecule<Molecule>: (
1404 symmetry = C2V
1405 unit = angstrom
1406 { atoms geometry } = {
1407 O [ 0.00000000 0.00000000 0.37000000 ]
1408 H [ 0.78000000 0.00000000 -0.18000000 ]
1409 H [ -0.78000000 0.00000000 -0.18000000 ]
1410 }
1411 )
1412 % basis set specification
1413 basis<GaussianBasisSet>: (
1414 name = 'cc-pVDZ'
1415 molecule = $:molecule
1416 )
1417 % auxiliary basis set specification
1418 abasis<GaussianBasisSet>: (
1419 name = 'aug-cc-pVDZ'
1420 molecule = $:molecule
1421 )
1422 mpqc: (
1423 checkpoint = yes
1424 filename = 'h2o-mp2r12ap-vdz-avdz'
1425 savestate = no
1426 % method for computing the molecule's energy
1427 mole<MBPT2_R12>: (
1428 molecule = $:molecule
1429 basis = $:basis
1430 aux_basis = $:abasis
1431 stdapprox = 'A''
1432 nfzc = 1
1433 memory = 16000000
1434 integrals<IntegralCints>:()
1435 % reference wavefunction
1436 reference<CLHF>: (
1437 molecule = $:molecule
1438 basis = $:basis
1439 memory = 16000000
1440 integrals<IntegralCints>:()
1441 )
1442 )
1443 )
1444 The mole object will be saved to a file named h2o-mp2r12ap-vdz-
1445 avdz.wfn'</tt>. Keyword <tt>filename</tt> here is used to set the
1446 default file name prefix. Objects of the <tt>MBPT2_R12</tt> type are
1447 checkpointed after the HF procedure, after the first integrals (SBS)
1448 transformation, and after the optional second (ABS) transformation.
1449 @subsubsection mpqcoosamphfgradfromwfn HF gradient computed from a
1451 previously computed HF wave funtion
1452 The following will illustrate how to reuse previously computed
1454 <tt>MolecularEnergy</tt> objects in subsequent computations. The first
1455 input computes Hartree-Fock energy for water and saves the
1456 <tt>mole</tt> object to file <tt>h2o-rhf-sto3g.wfn</tt>.
1457 <pre> \% emacs should use -*- KeyVal -*- mode \% molecule specification
1459 molecule<Molecule>: (
1460 symmetry = C2V
1461 unit = angstrom
1462 { atoms geometry } = {
1463 O [ 0.00000000 0.00000000 0.37000000 ]
1464 H [ 0.78000000 0.00000000 -0.18000000 ]
1465 H [ -0.78000000 0.00000000 -0.18000000 ]
1466 } ) \% basis set specification basis<GaussianBasisSet>: (
1467 name = 'STO-3G'
1468 molecule = $:molecule ) mpqc: (
1469 checkpoint = no
1470 savestate = yes
1471 filename = 'h2o-rhf-sto3g'
1472 \% method for computing the molecule's energy
1473 mole<CLHF>: (
1474 molecule = $:molecule
1475 basis = $:basis
1476 memory = 16000000
1477 ) ) </pre> <br>
1478 The second input reuses the <tt>mole</tt> object from the previous run
1480 to compute the gradient of the Hartree-Fock energy.
1481 <pre> \% emacs should use -*- KeyVal -*- mode mpqc: (
1483 checkpoint = no
1484 savestate = no
1485 restart = yes
1486 restart_file = 'h2o-rhf-sto3g.wfn'
1487 do_gradient = yes ) </pre> <br>
1488 @subsubsection mpqcoosampmp2usinghfwfn MP2 Energy computed using
1490 precomputed Hartree-Fock wave function
1491 The following input will compute the MP2 energy of water using a saved
1493 Hartree-Fock wave function obtained using the first input from \ref
1494 mpqcoosamphfgradfromwfn.
1495 <pre> \% emacs should use -*- KeyVal -*- mode \% molecule specification
1497 molecule<Molecule>: (
1498 symmetry = C2V
1499 unit = angstrom
1500 { atoms geometry } = {
1501 O [ 0.00000000 0.00000000 0.37000000 ]
1502 H [ 0.78000000 0.00000000 -0.18000000 ]
1503 H [ -0.78000000 0.00000000 -0.18000000 ]
1504 } ) \% basis set specification basis<GaussianBasisSet>: (
1505 name = 'STO-3G'
1506 molecule = $:molecule ) \% wave function file object specification
1507 wfnfile<BcastStateInBin>:file = 'h2o-rhf-sto3g.wfn' mpqc: (
1508 checkpoint = no
1509 savestate = no
1510 \% method for computing the molecule's energy
1511 mole<MBPT2>: (
1512 molecule = $:molecule
1513 basis = $:basis
1514 memory = 16000000
1515 \% reference wavefunction
1516 reference<SavableStateProxy>: (
1517 statein = $:wfnfile
1518 object = 'CLHF'
1519 )
1520 ) ) </pre> <br>
1521 Note that now object <tt>reference</tt> is of type
1523 <tt>SavableStateProxy</tt>, rather than <tt>CLHF</tt>.
1524 <tt>SavableStateProxy</tt> is a special object type that can be
1525 converted at runtime into the desired type (in this case,
1526 <tt>CLHF</tt>, as indicated by <tt>object</tt>).
1527 @subsubsection mpqcoosamphfusingcca CLHF energy using a CCA integrals
1529 component
1530 The following input will compute the CLHF energy of water using a CCA
1532 integrals component via the IntegralCCA adaptor class.
1533 <pre> \% emacs should use -*- KeyVal -*- mode \% molecule specification
1535 molecule<Molecule>: (
1536 symmetry = C2V
1537 unit = angstrom
1538 { atoms geometry } = {
1539 O [ 0.00000000 0.00000000 0.37000000 ]
1540 H [ 0.78000000 0.00000000 -0.18000000 ]
1541 H [ -0.78000000 0.00000000 -0.18000000 ]
1542 } ) \% basis set specification basis<GaussianBasisSet>: (
1543 name = 'STO-3G'
1544 molecule = $:molecule ) mpqc: (
1545 \% path to component libraries
1546 cca_path = /usr/local/lib/cca
1547 \% sidl class names of components which will be instantiated
1548 cca_load = MPQC.IntegralEvaluatorFactory
1549 do_cca = yes
1550 checkpoint = no
1551 savestate = no
1552 \% method for computing the molecule's energy
1553 mole<CLHF>: (
1554 molecule = $:molecule
1555 basis = $:basis
1556 \% cca integrals adaptor class
1557 integrals<IntegralCCA>: (
1558 molecule = $:molecule
1559 \% integral buffer type
1560 integral_buffer = opaque
1561 \% integral package
1562 integral_package = intv3
1563 \% factory component sidl class name
1564 evaluator_factory = MPQC.IntegralEvaluatorFactory
1565 )
1566 ) ) </pre> <br>
1567 <br> @section mpqcval Validating MPQC
1569 After you compile MPQC, you should run the validation suite. You
1571 should also run the validation suite if you upgrade your operating
1572 system software, since this could change shared libraries that are
1573 linking with MPQC and could affect the results. Note that the
1574 reference validation suite has not been verified relative to an
1575 independent code, except for a few spot checks. If you find that MPQC
1576 doesn't produce the same answer as another quantum chemistry program
1577 that you trust, then please promptly notify us and send all the
1578 details.
1579 The top-level Makefile has several targets that can be used to check
1581 an MPQC build. MPQC must be built before one of these targets is used:
1582 <dl>
1583 <dt><tt>check</tt><dd>The same as <tt>check0</tt> below. This
1584 is only available from the top-level directory
1585 and <tt>src/bin/mpqc/validate</tt>.
1586 <dt><tt>check0</tt><dd>Run the smallest MPQC verification suite.
1587 It tests basic functionality. This
1588 is only available from the top-level directory
1589 and <tt>src/bin/mpqc/validate</tt>.
1590 <dt><tt>check1</tt><dd>Run the intermediate MPQC verification suite.
1591 It runs most of the tests, only leaving out
1592 very expensive runs. This
1593 is only available from the top-level directory
1594 and <tt>src/bin/mpqc/validate</tt>.
1595 <dt><tt>check2</tt><dd>Run the complete MPQC verification suite.
1596 Depending on the compilation and runtime
1597 environment, tests that are not expected
1598 to work will be omitted. This
1599 is only available from the top-level directory
1600 and <tt>src/bin/mpqc/validate</tt>.
1601 <dt><tt>check_clean</tt><dd>Remove MPQC verification suite output
1602 files.
1603 This is only available from the top-level
1604 directory
1605 and <tt>src/bin/mpqc/validate</tt>.
1606 <dt><tt>testbuild</tt><dd>Verify that a variety of small test
1607 programs
1608 compile. If static libraries are used, this
1609 will require a substantial amount of disk
1610 space.
1611 <dt><tt>testrun</tt><dd>Run a variety of small test programs. This
1612 will build them if necessary. </dl>
1613 The check targets will run mpqc with the mpqcrun (see \ref mpqcrun)
1615 command. You can give arguments to mpqcrun by setting the
1616 <tt>MPQCRUN_ARGS</tt> variable on the make command line.
1617 The verification suite is in <tt>src/bin/mpqc/validate</tt>. After
1619 running it, the output files can be found in
1620 <tt>src/bin/mpqc/validate/run</tt>. The check targets will compare
1621 outputs that your build produced to the reference files in
1622 <tt>src/bin/mpqc/validate/ref</tt>. The input files can be found with
1623 the reference files. For each comparison, first the status
1624 (<tt>ok</tt>, <tt>missing</tt>, or <tt>failed</tt>) for each file is
1625 printed. If both statuses are <tt>ok</tt> then an <tt>E:</tt> is
1626 printed followed by the number of digits to which the energies agree.
1627 If they agree to all digits <tt>99</tt> is printed. If a gradient was
1628 computed, then <tt>Grad:</tt> is printed followed by the number of
1629 digits to which the gradients in least agreement agree. Other
1630 properties checked in this way include frequencies, diagnostics, and
1631 populations.
1632 If two numbers do not agree to the expected accuracy, then an
1634 asterisk, <tt>*</tt>, is printed after the number of digits in
1635 agreement.
1636 Finally, you can do a detailed comparison of the contents of the
1638 <tt>ref</tt> and <tt>run</tt> subdirectories by typing <tt>make
1639 diff</tt>.
1640 The input files in the verification suite are divided into several
1642 categories: <dl>
1643 <dt><tt>h2o</tt><dd>These are simple tests that exercise many of
1644 MPQC's
1645 features.
1646 <dt><tt>h2omp2</tt><dd>Tests that further exercise MP2.
1648 <dt><tt>h2ofrq</tt><dd>Tests of H<sub>2</sub>O frequencies with a
1650 variety
1651 of methods.
1652 <dt><tt>mbpt</tt><dd>These tests exercise MP2 as well as the open-
1654 shell
1655 perturbation theory methods. The various available
1656 algorithms are tested as well.
1657 <dt><tt>ckpt</tt><dd>Tests the checkpoint and restart capabilities.
1659 <dt><tt>symm1</tt><dd>Tests of point group symmetry.
1661 <dt><tt>symm2</tt><dd>More point group symmetry tests. These use
1663 basis
1664 sets with higher angular momentum than #symm1#.
1665 <dt><tt>symm3</tt><dd>Tests automatic point group determination.
1667 <dt><tt>basis1</tt><dd>A variety of basis sets are tested for first
1669 row
1670 atoms along with hydrogen and helium.
1671 <dt><tt>basis2</tt><dd>Basis sets test for second row atoms.
1673 <dt><tt>methods</tt><dd>Basic tests of several of MPQC's methods.
1675 <dt><tt>clscf</tt><dd>More tests of methods based on CLSCF.
1677 <dt><tt>hsosscf</tt><dd>More tests of methods based on HSOSSCF.
1679 <dt><tt>uscf</tt><dd>More tests of methods based on UnrestrictedSCF.
1681 <dt><tt>dft</tt><dd>More tests of the CLKS method.
1683 <dt><tt>mp2r12</tt><dd>More tests of MP2-R12.
1685 <dt><tt>ccaintv3</tt><dd>Tests of embedded CCA integrals components
1687 using <tt>intv3</tt>.
1688 <dt><tt>ccacints</tt><dd>Tests of embedded CCA integrals components
1690 using <tt>cints</tt>.
1691 </dl>
1693 <br>
1695 @section mpqcpsi Running Psi 3 from MPQC
1697 <a href='http://www.psicode.org/'>Psi 3</a> is a suite of <i>ab
1699 initio</i> codes related to the original Psi package started in Prof.
1700 Fritz Schaefer's group at UC Berkeley. Current version of MPQC works
1701 with stable versions of Psi 3 starting with 3.2.0. From now on we will
1702 refer to Psi 3 as simply Psi. Psi is written primarily in C and
1703 executes in serial mode only. The interface between Psi and MPQC is
1704 intended mainly for Psi users who wish to exploit MPQC's geometry
1705 optimization and frequency analyses capabilities with Psi energies and
1706 gradients.
1707 The following sections explain how to use Psi from MPQC:
1709 <ul>
1711 <li> \ref psiworks
1712 <li> \ref psienv
1713 <li> \ref psiinp
1714 <li> \ref psiexenv
1715 <li> \ref psiwfn
1716 <li> \ref examples </ul>
1717 @subsection psiworks How the MPQC-Psi interface works
1719 The current version of the interface is rather slim. It is only
1721 possible to import energies and gradients computed with Psi into MPQC,
1722 i.e. wave functions cannot be imported. All MPQC-Psi interaction
1723 happens via text files and system calls. MPQC generates input file for
1724 Psi, calls appropriate Psi modules, and then parses the output files
1725 for energies and gradients.
1726 @subsection psienv Environmental Variables
1729 Several environmental variables are used to control MPQC-Psi
1731 interaction: <dl> <dt><tt>PSIBIN</tt><dd> By default, MPQC will try to
1732 find Psi binaries under <tt>/usr/local/psi/bin</tt>. Use
1733 <tt>PSIBIN</tt> environmental variable to point to the right location.
1734 </dl> The rest of the Psi environment is job specific and specified in
1735 the input file.
1736 @subsection psiinp Preparing an input file
1739 As noted above, MPQC parses the input file, and as such the input file
1741 has to be in the MPQC OO input format. All features of usual MPQC input
1742 files are there (<tt>mpqc</tt> section, <tt>mole</tt> MolecularEnergy
1743 object, etc.). In addition the following rules apply: <ul>
1744 <li> instead of using MPQC Wavefunction objects (CLHF, MBPT2, etc.),
1745 the Psi specific Wavefunction types (i.e. specializations of
1746 PsiWavefunction) have to be used. Presently the following
1747 specializations are supported: PsiCLHF, PsiHSOSHF, PsiUHF, PsiCCSD,
1748 PsiCCSD_T . The first three are directly analogous to MPQC Wavefunction
1749 types CLHF, HSOSHF, and UHF. The latter two do not have MPQC analogs
1750 yet. See appropriate class documentation on how to specify them
1751 properly.
1752 <li> each Psi-specific Wavefunction object has to have a member
1753 object <tt>psienv</tt> of type PsiExEnv. PsiExEnv contains job specific
1754 information, such as the directory in which Psi input, output, and
1755 checkpoint files will be kept, filename prefix, scratch directories,
1756 etc. It makes sense to define one such object and simply refer to it
1757 from all PsiWavefunction objects. See PsiExEnv class documentation for
1758 more info. </ul>
1759 @subsection psiexenv Psi Execution Environment
1761 Each PsiWavefunction-derived class has to have a member object called
1763 <tt>psienv</tt> of type PsiExEnv. The following keywords are used by
1764 its KeyVal constructor: <dl> <dt><tt>cwd</tt><dd> The directory where
1765 to keep Psi input, checkpoint, stdout, stderr, and other files. Default
1766 is <tt>/tmp</tt>. <dt><tt>fileprefix</tt><dd> The file prefix to use
1767 for Psi checkpoint, scratch, and some ASCII files. Equivalent to
1768 keyword <tt>name</tt> in Psi <tt>psi:files:default</tt> section.
1769 Defaults to <tt>psi</tt>. <dt><tt>stdout</tt><dd> The file into which
1770 to redirect standard output of Psi modules. Defaults to
1771 <tt>psi.stdout</tt>. <dt><tt>stderr</tt><dd> The file into which to
1772 redirect standard error of Psi modules. Defaults to
1773 <tt>psi.stderr</tt>. <dt><tt>nscratch</tt><dd> The number of locations
1774 over which to stripe Psi binary files. Equivalent to keyword
1775 <tt>nvolume</tt> in Psi <tt>psi:files:default</tt> section. Default is
1776 1. <dt><tt>scratch</tt><dd> The locations over which to stripe Psi
1777 binary files. Equivalent to keyword <tt>volume<i>x</i></tt> in Psi
1778 <tt>psi:files:default</tt> section. There's no default. </dl>
1779 Here's an example: <pre>
1781 psienv<PsiExEnv>: (
1782 cwd = ./
1783 fileprefix = psi.test
1784 nscratch = 2
1785 scratch = [ '/scratch1/' '/scratch2/' ]
1786 ) </pre> <br>
1787 @subsection psiwfn PsiWavefunction specializations
1790 Class PsiWavefunction is derived from class Wavefunction, hence its
1792 KeyVal constructor uses all keywords that Wavefunction's KeyVal
1793 constructor uses (<tt>basis</tt>, <tt>molecule</tt>, etc.). In
1794 addition, PsiWavefunction's KeyVal constructor looks for the following
1795 keywords in the input file: <dl> <dt><tt>psienv</tt><dd> The PsiExEnv
1796 object that provides job specific Psi environment. There's no default.
1797 <dt><tt>docc</tt><dd> An optional array of integers that specifies the
1798 number of doubly-occupied orbitals in each irrep.
1799 <dt><tt>socc</tt><dd> An optional array of integers that specifies the
1800 number of singly-occupied orbitals in each irrep.
1801 <dt><tt>frozen_docc</tt><dd> An optional array of integers that
1802 specifies the number of doubly-occupied orbitals in each irrep frozen
1803 in correlated computations. <dt><tt>frozen_uocc</tt><dd> An optional
1804 array of integers that specifies the number of unoccupied orbitals in
1805 each irrep frozen in correlated computations.
1806 <dt><tt>total_charge</tt><dd> The total charge of the system. This
1807 keyword is queried only if neither <tt>docc</tt> nor <tt>socc</tt> are
1808 given. <dt><tt>multiplicity</tt><dd> The spin multiplicity of the
1809 system (2*M_S+1). This keyword is queried only if neither
1810 <tt>docc</tt> nor <tt>socc</tt> are given. <dt><tt>memory</tt><dd> The
1811 number of bytes of memory Psi modules associated with this
1812 PsiWavefunction are allowed to use. Default is 2000000 (2 million
1813 bytes, approximately 2 MB). </dl> Note that keywords <tt>docc</tt>,
1814 <tt>socc</tt>, <tt>frozen_docc</tt>, <tt>frozen_uocc</tt>,
1815 <tt>total_charge</tt>, and <tt>multiplicity</tt> are used by
1816 appropriate specializations of PsiWavefunctions, i.e. PsiCLHF only
1817 checks for <tt>docc</tt>, etc.
1818 PsiWavefunction specializations PsiCCSD and PsiCCSD_T also look for
1820 keyword <tt>reference</tt> which specifies the reference wave function
1821 (an object of type PsiSCF). All classes for correlated Psi wave
1822 functions will require such an object.
1823 Here are a few examples of PsiWavefunctions: <pre>
1825 \%
1826 \% ROHF DZ on F atom
1827 \%
1828 mole<PsiHSOSHF>: (
1829 docc = [ 2 0 0 0 0 1 1 0 ] socc = [ 0 0 0 0 0 0 0 1]
1830 memory = 10000000
1831 \% Psi Environment data
1833 psienv<PsiExEnv>: (
1834 cwd = ./
1835 fileprefix = f.dz.test
1836 stdout = f.dz.test.stdout
1837 stderr = f.dz.test.stderr
1838 nscratch = 1
1839 scratch = [ '/scratch/mpqc/' ]
1840 )
1841 \% MolecularEnergy input
1843 molecule<Molecule>: (
1844 {atoms geometry} = {
1845 F [ 0.0 0.0 0.0 ]
1846 }
1847 )
1848 \% Basis input
1850 basis<GaussianBasisSet>: (
1851 molecule = $..:molecule
1852 name = 'DZ (Dunning)'
1853 )
1854 ) </pre> <br>
1856 <pre>
1858 \%
1859 \% RHF CCSD/cc-pVDZ on water
1860 \%
1861 mole<PsiCCSD>: (
1862 frozen_docc = [1 0 0 0]
1863 memory = 40000000
1864 \% Psi Environment data
1866 psienv<PsiExEnv>: (
1867 cwd = ./
1868 fileprefix = h2o.ccpvdz.ccsd.test
1869 nscratch = 1
1870 scratch = [ '/tmp/' ]
1871 )
1872 \% MolecularEnergy input
1874 molecule<Molecule>: (
1875 {atoms geometry} = {
1876 H [ -1.5 0.0 -0.3 ]
1877 H [ 1.5 0.0 -0.3 ]
1878 O [ 0.0 0.0 1.0 ]
1879 }
1880 )
1881 \% Basis input
1883 basis<GaussianBasisSet>: (
1884 molecule = $..:molecule
1885 name = 'cc-pVDZ'
1886 )
1887 reference<PsiCLHF>: (
1889 psienv = $..:psienv
1890 molecule = $..:molecule
1891 basis = $..:basis
1892 total_charge = 0
1893 multiplicity = 1
1894 )
1895 ) </pre> <br>
1896 @subsection examples More examples
1899 This section contains some examples of complete inputs that specify an
1901 MPQC/Psi computations.
1902 Here's an optimization + subsequent frequency analysis on water
1904 molecule at the RHF CCSD 6-311G** level: <pre> \% Emacs should use -*-
1905 KeyVal -*- mode \% this file was automatically generated \% label:
1906 water test series \% molecule specification molecule<Molecule>: (
1907 symmetry = C2V
1908 unit = angstrom
1909 { atoms geometry } = {
1910 O [ 0.000000000000 0.000000000000 0.369372944000 ]
1911 H [ 0.783975899000 0.000000000000 -0.184686472000 ]
1912 H [ -0.783975899000 0.000000000000 -0.184686472000 ]
1913 } ) \% basis set specification basis<GaussianBasisSet>: (
1914 name = '6-311G**'
1915 molecule = $:molecule ) \% Psi environment specification
1916 psienv<PsiExEnv>: (
1917 cwd = ./
1918 fileprefix = mpqcpsi
1919 stdout = mpqcpsi.stdout
1920 stderr = mpqcpsi.stderr
1921 nscratch = 1
1922 scratch = [ '/scratch/evaleev/' ] )
1923 mpqc: (
1925 checkpoint = no
1926 savestate = no
1927 restart = no
1928 coor<SymmMolecularCoor>: (
1929 molecule = $:molecule
1930 generator<IntCoorGen>: (
1931 molecule = $:molecule
1932 )
1933 )
1934 \% molecular coordinates for optimization do_energy = yes
1935 do_gradient = no
1936 \% method for computing the molecule's energy
1937 mole<PsiCCSD>: (
1938 molecule = $:molecule
1939 basis = $:basis
1940 coor = $..:coor
1941 psienv = $:psienv
1942 memory = 32000000
1943 reference<PsiCLHF>: (
1944 psienv = $:psienv
1945 molecule = $:molecule
1946 total_charge = 0
1947 multiplicity = 1
1948 basis = $:basis
1949 memory = 32000000
1950 )
1951 hessian<FinDispMolecularHessian>: (
1952 point_group<PointGroup>: symmetry = C2V
1953 checkpoint = no
1954 restart = no
1955 )
1956 )
1957 optimize = yes
1958 \% optimizer object for the molecular geometry
1959 opt<QNewtonOpt>: (
1960 max_iterations = 20
1961 function = $..:mole
1962 update<BFGSUpdate>: ()
1963 convergence<MolEnergyConvergence>: (
1964 cartesian = yes
1965 energy = $..:..:mole
1966 )
1967 ) \% vibrational frequency input
1968 freq<MolecularFrequencies>: (
1969 point_group<PointGroup>: symmetry = C2V
1970 molecule = $:molecule
1971 ) ) </pre> <br>
1972 <br>
1974 @section mpqccomponents CCA Components
1976 Common Component Architecture (CCA) component wrappers, conforming to
1978 interfaces developed for the <a href='http://www.cca-forum.org/~cca-
1979 chem'>CCA Chemistry Component Toolkit</a>, have been created to
1980 encapsulate some MPQC functionality. The following components are
1981 provided by MPQC:
1982 <ul>
1985 <li> \ref modelfac
1986 <li> \ref coormodel
1987 <li> \ref evalfac </ul>
1988 @subsection modelfac MPQC.Chemistry_QC_ModelFactory
1990 This is an implementation of the Chemistry.QC.ModelFactory interface.
1992 This factory produces model objects (implementing the
1993 Chemistry.QC.Model interface) based on the MPQC package. The MPQC
1994 model allows calculation of molecular energies and energy derivatives
1995 using a variety of methods.
1996 @subsubsection modelfacpp Provides Ports <ul>
1998 <li>Chemistry.QC.ModelFactory <em>ModelFactory</em> </ul>
1999 @subsubsection modelfacup Uses Ports <ul>
2001 <li>Chemistry.QC.MoleculeFactory <em>MoleculeFactory</em> (required)
2002 </ul>
2003 @subsubsection modelfacparam Parameters <ul>
2005 <li><b>theory</b> The method for determining the electronic
2006 structure.
2007 Defaults to HF.
2008 <ul>
2009 <li> <em>HF</em> Hartree-Fock method.
2010 <li> <em>B3LYP</em> Density Functional Theory (DFT) with
2011 B3LYP functional.
2012 <li> Use keyval input for other options.
2013 </ul>
2014 <li><b>basis</b> The atomic orbital basis set. Defaults to
2015 <em>STO-3G</em>.
2016 <ul>
2017 <li> Any basis set defined in the MPQC package.
2018 <li> Use keyval input for mixed basis sets.
2019 </ul>
2020 <li><b>molecule_filename</b> Path to the molecule file (see cca-
2021 chem-generic
2022 documentation for format). No default – required.
2023 <li><b>keyval_filename</b> Path to the keyval input file (see
2024 below).
2025 No default – optional. </ul>
2026 @subsubsection modelfackeyval Keyval Input The <b>theory</b> and
2028 <b>basis</b> parameters allow very basic calculations to be performed.
2029 More complex calculations will require the use of a keyval input file.
2030 The keyval file format is the same as that used to run MPQC stand-
2031 alone, and any valid MPQC options may be used. The molecular energy
2032 object must be named <tt>model</tt>. The user-supplied keyval cannot
2033 contain a molecule section; the molecule section will be automatically
2034 inserted by the ModelFactory using the required
2035 <b>molecule_filename</b>. This molecule section should be referred to
2036 as <tt>$:molecule</tt>.
2037 Example keyval input: <pre>
2039 model<CLHF>:(
2040 molecule=$:molecule
2041 basis<GaussianBasisSet>:(
2042 name = '6-31G" molecule = $:molecule ) )
2043 MPQC.ChemistryOpt_CoordinateModel
2045 This is an implementation of the ChemistryOpt.CoordinateModel
2046 interface based on the MPQC package. It supports molecular structure
2047 optimization in cartesian, symmetrized internal, and redundant internal
2048 coordinates. Hessian approximation is supported.
2049 Provides Ports
2051 o ChemistryOpt.CoordinateModel CoordinateModel
2054 Uses Ports
2057 o Chemistry.QC.ModelFactory ModelFactory (required)
2060 o Chemistry.QC.ModelFactory BackupModelFactory (optional)
2061 o Chemistry.MoleculeViewer MoleculeViewer (optional)
2062 A backup model factory may be supplied. If an error is detected in the
2064 primary model, then a model obtained from the backup factory will be
2065 used. The molecule viewer is currently only used to communicate with
2066 the python viewer, in which case component instantiation and connection
2067 is handled automatically.
2068 Parameters
2070 o grad_rms RMS gradient convergence criteria. Defaults to 0.00030.
2073 o grad_max Max gradient convergence criteria. Defaults to 0.00045.
2074 o disp_rms RMS displacement convergence criteria. Defaults to 0.00120.
2075 o disp_max Max displacement convergence criteria. Defaults to 0.00180.
2076 o coordinate_type Optimization coordinate type. Defaults to
2077 symmetrized.
2078 o cartesian Cartesian coordinates.
2080 o symmetrized Symmetrized internal coordinates.
2081 o redundant Redundant internal coordinates.
2082 o multiple_guess_h Compute new guess Hessian at each call to
2083 guess_hessian_solve() (true) or use guess from first iteration only
2084 (false). Only meaningful in conjunction with solvers supporting use
2085 of dense guess Hessians with limited-memory methods. Defaults to
2086 true.
2087 o use_current_geom If multiple_guess_h is true, either use the current
2088 geometry (true) or the geometry at which the earliest correction pair
2089 used by the solver was determined (false) when computing the guess
2090 Hessian. Defaults to false.
2091 MPQC.IntegralEvaluatorFactory
2094 This is an implementation of the
2095 Chemistry.QC.GaussianBasis.IntegralEvaluatorFactory interface. This
2096 factory produces molecular integral evaluator objects based on the MPQC
2097 package. This code is experimental and does not currently support
2098 derivative integrals.
2099 Provides Ports
2101 o Chemistry.QC.GaussianBasis.IntegralEvaluatorFactory
2104 IntegralEvaluatorFactory
2105 Parameters
2108 o package Integral package, either intv3 or cints. Defaults to intv3.
2111 o integral_buffer Integral buffer type, either opaque or array. The
2112 opaque option uses pointers and is therefore higher performance. The
2113 array option may be used by components implemented in languages which
2114 are not pointer-aware.
2115
2119 MPQC is open-source software; you can redistribute it and/or modify it
2120 under the terms of the GNU General Public License as published by the
2121 Free Software Foundation; either version 2 of the License, or (at your
2122 option) any later version.
2123
2126 MPQC is distributed in the hope that it will be useful, but WITHOUT
2127 ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
2128 FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
2129 for more details.
2130Version 2.3.1 Thu Jan 19 2023 mpqc(1)