Natural orbitals as substitutes for optimized orbitals in complete active space wavefunctions

Chemical Physics Letters

Volumn 395, Issue 4-6, 2004, Pages 227-232

  Abrams, Micah L ^a   Sherrill, C David ^a  

^a GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ETHYLENE; FLUOROMETHANE;

ARTICLE; CHEMICAL BOND; CHEMICAL INTERACTION; CORRELATION ANALYSIS; MATHEMATICAL COMPUTING; PHYSICAL CHEMISTRY; WAVEFORM;

EID: 4444229519     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2004.07.081     Document Type: Article

References (33)

1. M.R. Hoffmann, K.G. Dyall (Eds.), Low-lying Potential Energy Surfaces, ACS Symposium Series 828, American Chemical Society, Washington DC, 2002
2. B.O. Roos, P.R. Taylor, and P.E.M. Siegbahn Chem. Phys. 48 1980 157
3. K. Ruedenberg, M.W. Schmidt, M.M. Gilbert, and S.T. Elbert Chem. Phys. 71 1982 41
4. M.W. Schmidt, and M.S. Gordon Ann. Rev. Phys. Chem. 49 1998 233
5. H.-J. Werner, and P.J. Knowles J. Chem. Phys. 82 1985 5053
6. H.J. Aa. Jensen, and H. Ågren Chem. Phys. 104 1986 229
7. G. Chaban, M.W. Schmidt, and M.S. Gordon Theor. Chem. Acc. 97 1997 88
8. R. Shepard Adv. Chem. Phys. 69 1987 63
9. P.-O. Löwdin Rev. Mod. Phys. 97 1955 1474
10. E.R. Davidson Rev. Mod. Phys. 44 1972 451
11. P.-O. Löwdin, and H. Shull Rev. Mod. Phys. 101 1956 1730
12. H. Jørgen, A. Jensen, P. Jørgensen, H. Ågren, and J. Olsen J. Chem. Phys. 88 1988 3834
13. P. Pulay, and T.P. Hamilton J. Chem. Phys. 88 1988 4926
14. J.M. Bofill, and P. Pulay J. Chem. Phys. 90 1989 3637
15. R.S. Grev, and H.F. Schaefer J. Chem. Phys. 96 1992 6850
16. M.S. Gordon, M.W. Schmidt, G.M. Chaban, K.R. Glaesemann, W.J. Stevens, and C. Gonzalez J. Chem. Phys. 110 1999 4199
17. M.L. Abrams, and C.D. Sherrill J. Chem. Phys. 118 2003 1604
18. H.J. Aa. Jensen, P. Jørgensen, H. Ågren, and J. Olsen J. Chem. Phys. 88 1988 3834
19. P. Pulay, and T.P. Hamilton J. Chem. Phys. 88 1988 4926
20. L. Bytautas, J. Ivanic, and K. Ruedenberg J. Chem. Phys. 119 2003 8217
21. D.M. Potts, C.M. Taylor, R.K. Chadhuri, and K.F. Freed J. Chem. Phys. 114 2001 2592
22. Y.-K. Choe, Y. Nakao, and K. Hirao J. Chem. Phys. 115 2001 621
23. R. Shepard D.R. Yarkony Modern Electronic Structure Theory Advanced Series in Physical Chemistry vol. 2 1995 World Scientific Singapore 345
24. J.M. Bofill, and P. Pulay J. Chem. Phys. 90 1989 3637
25. R.J. Bartlett Int. J. Mol. Sci. 3 2002 579
26. J. Olsen, P. Jørgensen, H. Koch, A. Balková, and R.J. Bartlett J. Chem. Phys. 104 1996 8007
27. M.L. Abrams, and C.D. Sherrill J. Phys. Chem. A 107 2003 5611
28. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1/13/03, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory with is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the US Department of Energy
29. A.I. Krylov, C.D. Sherrill, E.F.C. Byrd, and M. Head-Gordon J. Chem. Phys. 109 1998 10669
30. T.D. Crawford, C.D. Sherrill, E.F. Valeev, J.T. Fermann, R.A. King, M.L. Leininger, S.T. Brown, C.L. Janssen, E.T. Seidl, J.P. Kenny, W.D. Allen, J. Comp. Chem. (submitted)
31. A. Dutta, and C.D. Sherrill J. Chem. Phys. 118 2003 1610
32. P. Pulay, personal communication
33. L.M. Cheung, K.R. Sundberg, and K. Ruedenberg J. Am. Chem. Soc. 100 1978 8024