Geminal model chemistry II. Perturbative corrections

Journal of Chemical Physics

Volumn 120, Issue 22, 2004, Pages 10385-10394

  Rassolov, Vitaly A ^a   Xu, Feng ^a   Garashchuk, Sophya ^a  

^a UNIVERSITY OF SOUTH CAROLINA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

GEMINALS; MOLECULAR ORBITALS; MULTIREFERENCE SYSTEMS; SEPARATED ELECTRON PAIR (SEP);

APPROXIMATION THEORY; ELECTRONS; FUNCTIONS; HAMILTONIANS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; PERTURBATION TECHNIQUES;

MOLECULAR PHYSICS;

EID: 2942633571     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1738110     Document Type: Article

References (52)

1. A. C. Hurley, J. E. Lennard-Jones, and J. A. Pople, Proc. R. Soc. London, Ser. A 220, 446 (1953).
2. P. R. Surján, in Topics in Current Chemistry (Springer, Berlin, 1999), Vol. 203, pp. 63-88.
3. H. A. Schwarz, J. Phys. Chem. 73, 1928 (1969).
4. D. M. Silver, E. L. Mehler, and K. Ruedenberg, J. Chem. Phys, 52, 1174 (1970).
5. E. L. Mehler, K. Ruedenberg, and D. M. Silver, J. Chem. Phys. 52, 1181 (1970).
6. C. F. Bender, E. R. Davidson, and F. D. Peat, Phys. Rev. 174, 75 (1968).
7. V. A. Nicely and J. F. Harrison, J. Chem. Phys. 54, 4363 (1971).
8. M. A. Robb and I. G. Csizmadia, Int. J. Quantum Chem. 4, 365 (1970).
9. M. A. Robb and I. G. Csizmadia, Int. J. Quantum Chem. 5, 605 (1971).
10. M. A. Robb and I. G. Csizmadia, J. Chem. Phys. 54, 3646 (1971).
11. M. A. Robb and I. G. Csizmadia, Int. J. Quantum Chem. 6, 367 (1972).
12. S. Polezzo and P. Fantucci, Mol. Phys. 36, 1836 (1978).
13. W. Kutzelnigg, J. Chem. Phys. 40, 3640 (1964).
14. K. J. Miller and K. Ruedenberg, J. Chem. Phys. 48, 3444 (1968).
15. V. A. Rassolov, J. Chem. Phys. 117, 5978 (2002).
16. J. A. Pople, Rev. Mod. Phys. 71, 1267 (1999).
17. E. Rosta and P. R. Surján, J. Chem. Phys. 116, 878 (2002).
18. P. R. Surján, M. Kállay, and Á. Szabados, Int. J. Quantum Chem. 70, 571 (1998).
19. E. Rosta and P. R. Surján, Int. J. Quantum Chem. 80, 96 (2000).
20. Z. Rolik, Á. Szabados, and P. R. Surján, J. Chem. Phys. 119, 1922 (2003).
21. F. W. Bobrowicz and W. A. Goddard, III, in Methods of Electronic Structure Theory, edited by H. F. Schaefer (Plenum, New York, 1977), Vol. 3, pp. 79-127.
22. B. O. Roos, P. R. Taylor, and P. E. M. Siegbahn, Chem. Phys. 48, 157 (1980).
23. F. Faglioni and W. A. Goddard, III, Int. J. Quantum Chem. 73, 1 (1999).
24. T. V. Voorhis and M. Head-Gordon, J. Chem. Phys. 115, 7814 (2001).
25. T. V. Voorhis and M. Head-Gordon, Chem. Phys. Lett. 317, 575 (2000).
26. P. Pulay, Chem. Phys. Lett. 100, 151 (1983).
27. S. Saebø and P. Pulay, Chem. Phys. Lett. 113, 13 (1985).
28. S. Saebø and P. Pulay, Annu. Rev. Phys. Chem. 44, 213 (1993).
29. C. Hampel and H. Werner, J. Chem. Phys. 104, 6286 (1995).
30. M. Schütz and H. Werner, J. Chem. Phys. 114, 661 (2001).
31. M. S. Lee, P. E. Maslen, and M. Head-Gordon, J. Chem. Phys. 112, 3592 (2000).
32. C. Edmiston and K. Ruedenberg, Rev. Mod. Phys. 35, 457 (1963).
33. P. S. Epstein, Phys. Rev. 28, 695 (1926).
34. R. K. Nesbet, Proc. R. Soc. London, Ser. A 230, 312 (1955).
35. C. Murray and E. R. Davidson, Int. J. Quantum Chem. 43, 755 (1992).
36. J. P. Malrieu and F. Spiegelmann, Theor. Chim. Acta 52, 55 (1979).
37. R. B. Murphy and R. P. Messmer, J. Chem. Phys. 97, 4170 (1992).
38. M. Schmidt, K. K. Baldridge, J. A. Boatz et al., J, Comput. Chem. 14, 1347 (1993).
39. J. Kong, C. A. White, A. I. Krylov et al., J. Comput. Chem. 21, 1532 (2000).
40. L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 109, 42 (1998).
41. K. Huber and G. Herzberg, Molecular Spectra and Molecular Structure 4, Constants of Diatomic Molecules (Van Nostrand, Princeton, 1979).
42. L. A. Curtiss, P. C. Redfern, K. Raghavachari, V. A. Rassolov, and J. A. Pople, J. Chem. Phys. 110, 4703 (1999).
43. L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Phys. Chem. 94, 7221 (1991).
44. M. W. Chaese, Jr., C. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud, J. Phys. Chem. Ref. Data 14, Suppl. 14, 1 (1985). JANF Thermochemical Tasks Third Edition.
45. C. Moore, Tech. Rep., Natl. Bur. Stand., U.S. (1952).
46. L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. A. Rassolov, and J. A. Pople, J. Chem. Phys. 109, 7764 (1998).
47. A. K. Q. Siu and E. R. Davidson, Int. J. Quantum Chem. 4, 223 (1970).
48. R. H. Nobes, D. Moncrieff, M. W. Wong, L. Radom, P. M. W. Gill, and J. A. Pople, Chem. Phys. Lett. 182, 216 (1991).
49. L. G. M. Pettersson and M. Larsson, J. Chem. Phys. 94, 818 (1991).
50. P. E. M. Siegbahn, in Advances in Chemical Physics, edited by I. Prigogine and S. A. Rice (Wiley, New York, 1996), Vol. 93, pp. 333-387.
51. J. Boatz, D. C. Sorescu, and D. L. Thompson, in HEDM Contractors Conference, edited by M. R. Berman (Air Force Office of Scientific Research, Park City, UT, 2000), pp. 119-132.
52. B. J. Persson and P. R. Taylor, J. Chem. Phys. 105, 5915 (1996).