An approximate second-order Møller-Plesset perturbation approach for large molecular calculations

Chemical Physics Letters

Volumn 427, Issue 1-3, 2006, Pages 225-229

  Nakajima, Takahito ^a,b   Hirao, Kimihiko ^a  

^a UNIVERSITY OF TOKYO   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; LARGE SCALE SYSTEMS; MATHEMATICAL TRANSFORMATIONS; OPTICAL RESOLVING POWER; PERTURBATION TECHNIQUES; POLYPEPTIDES;

LAPLACE TRANSFORM; LINEAR GLYCINE POLYPEPTIDE; SYSTEM SIZE;

MOLECULAR DYNAMICS;

EID: 33746334187     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2006.06.059     Document Type: Article

References (18)

1. Feyereisen M.W., Fitzgerald G., and Komornicki A. Chem. Phys. Lett. 208 (1993) 359
2. Martinez T.J., and Carter E.A. J. Chem. Phys. 100 (1994) 3631
3. Pulay P. Chem. Phys. Lett. 100 (1983) 151
4. Lee M.S., Maslen P.E., and Head-Gordon M. J. Chem. Phys. 112 (2000) 3592
5. Almlöf J. Chem. Phys. Lett. 181 (1991) 319
6. Werner H.-J., Manby F.R., and Knowles P.J. J. Chem. Phys. 118 (2003) 8149
7. Murphy R.B., Beachy M.D., Friesner R.A., and Ringnalda M.N. J. Chem. Phys. 103 (1995) 1481
8. Wilson A.K., and Almlöf J. Theor. Chim. Acta 95 (1997) 49
9. Jung Y., Lochan R.C., Dutoi A.D., and Head-Gordon M. J. Chem. Phys. 121 (2004) 9793
10. Boys S.F. In: Löwdin P.O. (Ed). Quantum Theory of Atoms, Molecules, and the Solid State (1966), Academic, New York 253
11. Pipek J., and Mezey P.G. J. Chem. Phys. 90 (1989) 4916
12. Yanai T., et al. Computational science - ICCS 2003. Lecture Notes in Computer Science (2003), Springer, Berlin p. 84
13. Schafer A., Horn H., and Ahlrichs R. J. Chem. Phys. 97 (1992) 2571
14. Weigend F., Häser M., Patzelt H., and Ahlrichs R. Chem. Phys. Lett. 294 (1998) 143
15. Nakajima T., and Hirao K. J. Chem. Phys. 113 (2000) 7786
16. Dolg M., Wedig U., Stoll H., and Preuss H. J. Chem. Phys. 86 (1987) 866
17. Dunning Jr. T.H. J. Chem. Phys. 90 (1989) 1007
18. Frisch M.J., et al. Gaussian 03, Revision C.02 (2004), Gaussian, Inc., Wallingford CT