Multireference perturbation CI III. Fast evaluation of the one-particle density matrix

Theoretical Chemistry Accounts

Volumn 100, Issue 5-6, 1998, Pages 324-328

  Angeli, Celestino ^a   Cimiraglia, Renzo ^a   Persico, Maurizio ^b  

^a UNIVERSITY OF FERRARA   (Italy)

^b UNIVERSITY OF PISA   (Italy)

Author keywords

Multireference configuration interaction; Perturbation configuration interaction

Indexed keywords

EID: 0032509030     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140050393     Document Type: Article

References (23)

1. Bender CF, Davidson ER (1969) Phys Rev 183: 23
2. Huron B, Rancurel P, Malrieu JP (1973) J Chem Phys 58: 5745
3. Maynau D, Heully JL (1993) Chem Phys Lett 211: 625
4. Andersson K, Malmqvist P-A, Roos BO (1992) J Chem Phys 96: 1218
5. Cimiraglia R (1985) J Chem Phys 83: 1746
6. Cimiraglia R (1996) Int J Quantum Chem 60: 167
7. Angeli C, Cimiraglia R, Persico M, Toniolo A (1997) Theor Chem Acc 98: 57
8. Angeli C, Persico M (1997) Theor Chem Acc 98: 117
9. Davidson ER (1976) Reduced density matrices in quantum chemistry. Academic Press, New York
10. Møller C, Plesset MS (1934) Phys Rev 46: 618
11. Epstein PS (1926) Phys Rev 28: 695
12. Nesbet RK (1955) Proc R Soc London Ser A 230: 312
13. Brandow BH (1977) Adv Quantum Chem 10: 187
14. Nesbet RK (1964) J Chem Phys 40: 3619
15. Peterson KA, Dunning Jr TH (1997) J Mol Struct (Theochem) 400: 93
16. Cimiraglia R, Fabian J, Hess BA (1991) J Mol Struct (Theochem) 230: 287
17. Cimiraglia R, Hofmann H-J (1994) Chem Phys Lett 217: 430
18. Binkley JS, Pople JA, Hehre WJ (1980) J Am Chem Soc 102: 939
19. Peterson KA, Woods RC (1990) J Chem Phys 93: 5093
20. van Duijneveldt FB (1971) IBM Research Report RJ945
21. Huber KP, Herzberg G (1979) Molecular spectra and molecular structure. IV. Constants of diatomic molecules. Van Nostrand, Princeton
22. Meerts WL, De Leeuw FH, Dymanus A (1992) Chem Phys 96: 2085
23. Ernzerhof M, Marian CM, Peyerimhoff SD (1993) Chem Phys Lett 59: 204