171:
Methods that use more than one determinant are not strictly post–Hartree–Fock methods, as they use a single determinant as reference, but they often use similar perturbation, or configuration interaction methods to improve the description of electron correlation. These methods include:
328:
David
Maurice & Martin Head-Gordon (May 10, 1999). "Analytical second derivatives for excited electronic states using the single excitation configuration interaction method: theory and application to benzopyrene and chalcone".
112:
For the great majority of systems under study, in particular for excited states and processes such as molecular dissociation reactions, the fourth item is by far the most important. As a result, the term
685:
Larry A. Curtiss; Krishnan
Raghavachari; Paul C. Redfern; Vitaly Rassolov & John A. Pople (July 22, 1998). "Gaussian-3 (G3) theory for molecules containing first and second-row atoms".
609:
John A. Pople; Martin Head‐Gordon & Krishnan
Raghavachari (1987). "Quadratic configuration interaction. A general technique for determining electron correlation energies".
120:
Usually, post–Hartree–Fock methods give more accurate results than
Hartree–Fock calculations, although the added accuracy comes with the price of added computational cost.
438:
Krishnan
Raghavachari; Gary W. Trucks; John A. Pople & Martin Head-Gordon (March 24, 1989). "A fifth-order perturbation comparison of electron correlation theories".
188:
176:
141:
147:
720:
William S. Ohlinger; Philip E. Klunzinger; Bernard J. Deppmeier & Warren J. Hehre (January 2009). "Efficient
Calculation of Heats of Formation".
182:
582:
Krishnan
Raghavachari & John A. Pople (February 22, 1978). "Approximate fourth-order perturbation theory of the electron correlation energy".
403:
George D. Purvis & Rodney J. Bartlett (1982). "A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples".
159:
153:
60:
304:
280:
247:
219:
799:
775:
366:"A doubles correction to electronic excited states from configuration interaction in the space of single substitutions"
794:
508:
H. D. Meyer; U. Manthe & L. S. Cederbaum (1990). "The multi-configurational time-dependent
Hartree approach".
129:
63:
is inherently assumed. The true wavefunction should also be a function of the coordinates of each of the nuclei.
40:
32:
52:
20:
36:
97:
78:
729:
694:
657:
618:
556:
517:
482:
447:
412:
377:
338:
101:
473:
Troy Van
Voorhis & Martin Head-Gordon (June 19, 2001). "Two-body coupled cluster expansions".
644:
Larry A. Curtiss; Krishnan
Raghavachari; Gary W. Trucks & John A. Pople (February 15, 1991).
86:
67:
771:
745:
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In general, the SCF procedure makes several assumptions about the nature of the multi-body
135:
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661:
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381:
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90:
39:
which is a more accurate way of including the repulsions between electrons than in the
459:
788:
529:
389:
117:
is typically used for methods of approximating the electron correlation of a system.
297:
Rate Constant Calculation for Thermal Reactions : Methods and Applications
364:
Martin Head-Gordon; Rudolph J. Rico; Manabu Oumi & Timothy J. Lee (1994).
350:
272:
82:
646:"Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds"
544:
314:
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568:
595:
100:
are assumed to be products of one-electron wavefunctions. The effects of
105:
741:
494:
706:
670:
645:
630:
424:
365:
545:"Note on an Approximation Treatment form Many-Electron Systems"
31:) methods are the set of methods developed to improve on the
183:
Multireference single and double configuration interaction
267:, John Wiley & Sons, Ltd, 2009, pp. 133–139,
35:(HF), or self-consistent field (SCF) method. They add
693:(18). The American Institute of Physics: 7764–7776.
656:(11). The American Institute of Physics: 7221–7231.
481:(11). The American Institute of Physics: 5033–5041.
104:, beyond that of exchange energy resulting from the
411:(4). The American Institute of Physics: 1910–1919.
617:(10). American Institute of Physics: 5968–35975.
543:Chr. Møller & M. S. Plesset (October 1934).
108:of the wavefunction, are completely neglected.
555:(7). The American Physical Society: 618–622.
8:
189:N-electron valence state perturbation theory
74:is assumed to be completely nonrelativistic.
177:Multi-configurational self-consistent field
584:International Journal of Quantum Chemistry
142:Multi-configuration time-dependent Hartree
669:
16:Set of methods in computational chemistry
768:Introduction to Computational Chemistry
337:(10). Taylor & Francis: 1533–1541.
238:Introduction to Computational Chemistry
200:
265:Methods of Molecular Quantum Mechanics
85:functions. The true wavefunction is a
70:effects are completely neglected. The
211:Essentials of Computational Chemistry
7:
43:where repulsions are only averaged.
770:. New York: John Wiley & Sons.
728:(10). ACS Publications: 2165–2175.
722:The Journal of Physical Chemistry A
160:Quantum chemistry composite methods
154:Quadratic configuration interaction
148:Møller–Plesset perturbation theory
81:is composed of a finite number of
14:
590:(1). Wiley InterScience: 91–100.
446:(6). Elsevier Science: 479–483.
687:The Journal of Chemical Physics
650:The Journal of Chemical Physics
611:The Journal of Chemical Physics
475:The Journal of Chemical Physics
405:The Journal of Chemical Physics
208:Cramer, Christopher J. (2002).
61:Born–Oppenheimer approximation
1:
460:10.1016/S0009-2614(89)87395-6
263:"Post-Hartree–Fock Methods",
530:10.1016/0009-2614(90)87014-I
390:10.1016/0009-2614(94)00070-0
816:
55:and its set of solutions:
351:10.1080/00268979909483096
299:. John Wiley & Sons.
295:DaCosta, Herbert (2011).
273:10.1002/9780470684559.ch8
242:. John Wiley & Sons.
214:. John Wiley & Sons.
130:Configuration interaction
124:Post–Hartree–Fock methods
440:Chemical Physics Letters
376:(1–2). Elsevier: 21–29.
370:Chemical Physics Letters
115:post–Hartree–Fock method
800:Computational chemistry
162:(G2, G3, CBS, T1. etc.)
21:computational chemistry
569:10.1103/PhysRev.46.618
235:Jensen, Frank (1999).
596:10.1002/qua.560140109
150:(MP2, MP3, MP4, etc.)
98:energy eigenfunctions
93:(infinite) basis set.
102:electron correlation
89:of functions from a
53:Schrödinger equation
37:electron correlation
766:Jensen, F. (1999).
734:2009JPCA..113.2165O
699:1998JChPh.109.7764C
662:1991JChPh..94.7221C
623:1987JChPh..87.5968P
561:1934PhRv...46..618M
522:1990CPL...165...73M
487:2001JChPh.115.5033V
452:1989CPL...157..479R
417:1982JChPh..76.1910P
382:1994CPL...219...21H
343:1999MolPh..96.1533M
106:anti-symmetrization
59:For molecules, the
41:Hartree–Fock method
87:linear combination
795:Quantum chemistry
742:10.1021/jp810144q
495:10.1063/1.1390516
331:Molecular Physics
72:momentum operator
25:post–Hartree–Fock
807:
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760:Further reading
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167:Related methods
136:Coupled cluster
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68:relativistic
50:
33:Hartree–Fock
28:
24:
18:
240:2nd edition
66:Typically,
789:Categories
777:0471980854
196:References
83:orthogonal
315:769342424
79:basis set
750:19222177
191:(NEVPT).
185:(MRCISD)
144:(MCTDH,)
91:complete
730:Bibcode
695:Bibcode
658:Bibcode
619:Bibcode
557:Bibcode
518:Bibcode
483:Bibcode
448:Bibcode
413:Bibcode
378:Bibcode
339:Bibcode
179:(MCSCF)
47:Details
29:post-HF
774:
748:
313:
303:
279:
246:
218:
156:(QCI)
772:ISBN
746:PMID
311:OCLC
301:ISBN
277:ISBN
244:ISBN
216:ISBN
138:(CC)
132:(CI)
96:The
77:The
738:doi
726:113
703:doi
691:109
666:doi
627:doi
592:doi
565:doi
526:doi
514:165
491:doi
479:115
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444:157
421:doi
386:doi
374:219
347:doi
269:doi
19:In
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27:(
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