Modern valence bond representations of CASSCF wavefunctions

Theoretical Chemistry Accounts

Volumn 93, Issue 6, 1996, Pages 343-366

  Thorsteinsson, Thorstein ^a   Cooper, David L ^a   Gerratt, Joseph ^b   Karadakov, Peter B ^b   Raimondi, Mario ^c  

^a UNIVERSITY OF LIVERPOOL   (United Kingdom)

^b UNIVERSITY OF BRISTOL   (United Kingdom)

^c UNIVERSITY OF MILAN   (Italy)

Author keywords

CASSCF; CASVB; Spin coupled; VB

Indexed keywords

EID: 0000521928     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/bf01129215     Document Type: Article

References (38)

1. For a review of the CASSCF method see, for example: Roos BO (1987) Adv Chem Phys 69:399
2. Malmqvist PA (1986) Int J Quant Chem 30:479
3. Malmqvist PA, Roos BO (1989) Chem Phys Lett 155:189
4. Thorsteinsson T (1995) Development of methods in spin-coupled theory. PhD thesis, University of Liverpool, UK
5. For a review of applications see, for example: Cooper DL, Gerratt J, Raimondi M (1991) Chem Revs 91:929
6. McWeeny R (1954) Proc R Soc Lond Ser A 223:306
7. Pauncz R (1979) Spin eigenfunctions. Plenum, NY
8. Raos G, Gerratt J, Cooper DL, Raimondi M (1993) Molec Phys 79:197
9. Karadakov PB, Gerratt J, Cooper DL, Raimondi M (1995) Theor Chim Acta 90:51
10. Paldus J (1976) In: Eyring H, Henderson DG (eds) Theoretical chemistry: advances and perspectives, Vol. 2. Academic Press, NY
11. Murphy RB, Messmer RP (1993) J Chem Phys 98:7958
12. Werner H-J, Knowles PJ (1985) J Chem Phys 82:5053
13. Knowles PJ, Werner H-J (1985) Chem Phys Lett 115:259
14. MOLPRO is a package of ab initio programs written by H-J Werner and PJ Knowles, with contributions from Almlöf J, Amos R, Elbert S, Hampel K, Meyer W, Peterson K, Pitzer R and Stone AJ
15. Bauschlicher CW, Taylor PR (1986) J Chem Phys 85:6510
16. Dunning Jr TH (1989) J Chem Phys 90:1007
17. Sironi M, Raimondi M, Cooper DL, Gerratt J (1987) J Chem Soc Faraday Trans 2 83:1651
18. Wright SC, Cooper DL, Sironi M, Raimondi M, Gerratt J (1990) J Chem Soc Perkin Trans 2, 369
19. Sironi M, Cooper DL, Gerratt J, Raimondi M (1990) J Am Chem Soc 112:5054
20. Penotti F, Cooper DL, Gerratt J, Raimondi M (1988) J Mol Struct (THEOCHEM) 169:421
21. Hiberty PC, Cooper DL (1988) J Mol Struct (THEOCHEM) 169:437
22. Pauling L (1928) Proc Natl Acad Sci USA 14:359; Pauling L (1931) J Am Chem Soc 53:1367
23. Pauling L (1928) Proc Natl Acad Sci USA 14:359; Pauling L (1931) J Am Chem Soc 53:1367
24. Raimondi M, Campion W, Karplus M (1977) Molec Phys 34:1483
25. Huzinaga S (1965) J Chem Phys 42:1293
26. Karadakov PB, Gerratt J, Raimondi M, Cooper DL (1992) J Chem Phys 97:7635
27. Cooper DL, Gerratt J, Raimondi M (1989) J Chem Soc Perkin Trans 2, 1187
28. Penotti FE, to be published; see also: Penotti FE (1993) Int J Quant Chem 46:535
29. Penotti FE, to be published; see also: Penotti FE (1993) Int J Quant Chem 46:535
30. Ruedenberg K, Schmidt MW, Gilbert MM, Elbert ST(1982) Chem Phys 71:41,51,61; Schmidt MW, Lam B, Elbert ST, Ruedenberg K (1985) Theor Chim Acta 68:69
31. Ruedenberg K, Schmidt MW, Gilbert MM, Elbert ST(1982) Chem Phys 71:41,51,61; Schmidt MW, Lam B, Elbert ST, Ruedenberg K (1985) Theor Chim Acta 68:69
32. McDouall JJW, Robb MA (1986) Chem Phys Lett 132:319
33. McDouall JJW, Robb MA (1987) Chem Phys Lett 142:131
34. Levy B (1969) Chem Phys Lett 4:17
35. Thouless DJ (1961) The quantum mechanics of many-body systems. Academic Press, NY
36. Malcolm NOJ, McDouall JJW (1994) J Comp Chem 15:1357
37. Cooper DL, Gerratt J, Raimondi M, Wright SC (1987) Chem Phys Lett 138:296
38. Malcolm NOJ, McDouall JJW (1994) J Comp Chem 15:1365