Local correlation models

Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

Volumn 2660, Issue , 2003, Pages 96-102

  Head Gordon, Martin ^a   Van Voorhis, Troy ^a   Beran, Gregory J O ^a   Dunietz, Barry ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ARTIFICIAL INTELLIGENCE; COMPUTERS;

ATOMS IN MOLECULES; ELECTRON PAIR; ISOLATED ATOMS; LOCAL APPROXIMATION; LOCAL CORRELATIONS; PERFECT PAIRINGS; THEORETICAL MODELING; VALENCE ORBITALS;

ATOMS;

EID: 33645277715     PISSN: 03029743     EISSN: 16113349     Source Type: Book Series    
DOI: 10.1007/3-540-44864-0_10     Document Type: Article

References (10)

1. Saebo, S.; Pulay, P.: Local Treatment of Electron Correlation. Annu. Rev. Phys. Chem. 44 (1993) 213-236
2. Schutz, M.; Werner, H. J.: Low-order scaling local electron correlation methods. IV. Linear scaling local coupled-cluster (LCCSD). J. Chem. Phys. 114 (2001) 661-681
3. Goddard, W. A.; Harding, L. B.: Description of Chemical Bonding from Ab initio Calculations. Annu. Rev. Phys. Chem. 29 (1978) 363-396
4. Cullen, J.: Generalized valence bond solutions from a constrained coupled cluster method. Chem. Phys. 202 (1996) 217-229
5. Van Voorhis, T.; Head-Gordon, M.: A nonorthogonal approach to perfect pairing. J. Chem. Phys. 112 (2000) 5633-5638
6. Van Voorhis, T.; Head-Gordon, M.: The imperfect pairing approximation. Chem. Phys. Lett. 317 (2000) 575-580
7. Van Voorhis, T.; Head-Gordon, M.: Implementation of generalized valence bond-inspired coupled cluster theories. J. Chem. Phys. 117 (2002) 9190-9201
8. Sherrill, C. D.; Krylov, A. I.; Byrd, E. F. C.; Head-Gordon, M.: Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O-4(+). J. Chem. Phys. 109 (1998) 4171-4181
9. Lee, M. S.; Maslen, P. E.; Head-Gordon, M.: Closely approximating second-order Moller-Plesset perturbation theory with a local triatomics in molecules model. J. Chem. Phys. 112 (2000) 3592-3601
10. Kong, J.; White, C. A.; Krylov, A. I.; Sherrill, D.; Adamson, R. D.; Furlani, T. R.; Lee, M. S.; Lee, A. M.; Gwaltney, S. R.; Adams, T. R.; Ochsenfeld, C.; Gilbert, A. T. B.; Kedziora, G. S.; Rassolov, V. A.; Maurice, D. R.; Nair, N.; Shao, Y. H.; Besley, N. A.; Maslen, P. E.; Dombroski, J. P.; Daschel, H.; Zhang, W. M.; Korambath, P. P.; Baker, J.; Byrd, E. F. C.; Van Voorhis, T.; Oumi, M.; Hirata, S.; Hsu, C. P.; Ishikawa, N.; Florian, J.; Warshel, A.; Johnson, B. G.; Gill, P. M. W.; Head-Gordon, M.; Pople, J. A.: Q-Chem 2.0: A high-performance ab initio electronic structure program package. J. Comput. Chem. 21 (2000) 1532-1548