Self-consistent perturbation theory generalization for perturbation-dependent non-orthogonal basis set

Molecular Physics

Volumn 34, Issue 6, 1977, Pages 1779-1791c

  Dodds, Janet L ^a   McWeeny, Roy ^a   Sadlejj, Andrzej J ^a  

^a UNIVERSITY OF SHEFFIELD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84872406753     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268977700102961     Document Type: Article

References (46)

1. McWeeny, R., 1961, Phys. Rev., 126, 1028.
2. Peng, H. W., 1941, Proc. R. Soc. A, 178, 499.
3. Allen, L. C, 1960, Phys. Rev., 118, 167.
4. Stevens, R. M., Pitzer, R. M., and Lipscomb, W. N., 1963, J. chem. Phys., 38, 550.
5. Diercksen, G., and McWeeny, R., 1966, J. chem. Phys., 44, 3554.
6. McWeeny, R., and Diercksen, G., 1968, J. chem. Phys., 49, 4852.
7. Dodds, J. L., McWeeny, R., Raynes, W. T., and Riley, J. P., 1977, Molec. Phys., 33, 611.
8. London, F., 1937, J. Phys., Paris, 8, 397.
9. Hall, G. G., and Hardisson, A., 1962, Proc. R. Soc. A, 268, 328.
10. Liehr, A. D., 1958, Z. Naturf. A, 13, 311, 596.
11. Gerratt, J., and Mills, I. M., 1968, J. chem. Phys., 49, 1719.
12. Gerratt, J., and Mills, I. M., 1968, J. chem. Phys., 49, 1730.
13. Sadlej, A. J., 1977, Chem. Phys. Lett., 47, 50.
14. See also J. L. Dodds, Ph.D. Thesis (Sheffield 1971) for polarizability calculations by the method of the present paper.
15. Moccia, R., 1970, Chem. Phys. Lett., 5, 260.
16. Ditchfield, R., 1972, MTP International Review of Science, Physical Chemistry, Series One, edited by A. D. Buckingham (Butterworths), 2, 91.
17. Ditchfield, R., 1974, Molec. Phys., 27, 789.
18. Thomsen, K., and Swanstrom, P., 1973, Molec. Phys., 26, 735.
19. Thomsen, K., and Swanstrom, P., 1973, Molec. Phys., 26, 751.
20. McWeeny, R., 1960, Rev. mod. Phys., 32, 335.
21. Jauch, J. M., and Rohrlich, F., 1955, The Theory of Photons and Electrons (Addison- Wesley).
22. Primas, H., 1963, Rev. mod. Phys., 35, 710.
23. Sadlej, A. J. (unpublished results).
24. Meyer, W., and Pulay, P., 1972, J. chem. Phys., 56, 2109.
25. Johnson, W. C, Jr., and Weigang, O. E., Jr., 1975, J. chem. Phys., 63, 2135.
26. Epstein, S. T., 1973, J. chem. Phys., 58, 1592.
27. Hirschfelder, J. O., Epstein, S. T., and Byers-Brown, W., 1964, Adv. quant. Chem., 1, 255.
28. Duijneveldt, F. B., 1971, IBM Research Report: Gaussian Basis Sets for the Atoms H-Ne for Use in Molecular Calculations.
29. Teachout, R. R., and Pack, R. T., Atomic Data, 3, 195.
30. Clementi, E., 1965, IBM J Res. Dev., Suppl., 9, 2.1 a.u. = 5.1422 x 1011 V m-1 reference1 a.u. = 0.6235 x 10-64 C4 m4 J-3, calculated by using the conversion factors of reference [29].
31. Mcweeny, R., 1973, Nature, Lond., 243, 196.
32. Cohen, E. R., and Taylor, B. N., 1973, J. phys. Chem. Ref. Data, 2, 663.
33. Salez, C, and Veillard, A., 1968, Theor. chim. Acta, 11, 441.
34. Schwartz, M. E., and Schaad, L. J., 1967, J. chem. Phys., 46, 4112.
35. Lim, T.-K., and Linder, B., 1970, Theor. chim. Acta, 19, 38.
36. Gutschick, V. P., and McKoy, V., 1973, J. chem. Phys., 58, 2397.
37. Sadlej, A. J., and Raynes, W. T., 1977, Molec. Phys. (submitted for publication).
38. Karunakaran, K. M., and Christoffersen, R. E., 1975, J. chem. Phys., 62, 1992.
39. Stevens, R. M and Lipscomb, W. N., 1964, J. chem. Phys., 40, 2238.
40. Hladnik, M., Pumpernick, D., Zaucer, M., and Azman, A., 1976, Chem. Phys. Lett., 42, 361.
41. Cohen, H., 1965, J. chem. Phys., 43, 3558.
42. Cohen, H., and Roothaan, C. C. J., 1965, J. chem. Phys., 43, S34.
43. Pople, J. A., McIver, J. W., and Ostlund, N. S., 1968, J. chem. Phys., 49, 2960.
44. Werner, H., and Meyer, W., 1976, Molec. Phys., 31, 355.
45. Kraemer, W., and Sadlej, A. J. (unpublished results).
46. Klingbeil, R., Kaveeshwar, V. G., and Hurst, R. P., 1971, Phys. Rev. A, 4, 1760.