Correlation potentials for a multiconfigurational-based density functional theory with exact exchange

Theoretical Chemistry Accounts

Volumn 112, Issue 2, 2004, Pages 84-94

  Gusarov, Sergey ^a   Malmqvist, Per Åke ^a   Lindh, Roland ^a   Roos, Björn O ^a  

^a CHEMICAL CENTER   (Sweden)

Author keywords

CASDFT; Correlation potential; DFT

Indexed keywords

ANALYTIC METHOD; ARTICLE; CHEMICAL REACTION; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; MATHEMATICAL COMPUTING; MATHEMATICAL MODEL; RELATIVE DENSITY; THEORETICAL MODEL;

EID: 2542617549     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-004-0568-1     Document Type: Article

References (25)

1. Hohenberg P, Kohn W (1964) Phys Rev B 136: 864
2. Kohn W, Sham LJ (1965) Phys Rev A 140: 1133
3. Becke A (1993) J Chem Phys 98: 5648
4. Donnelly RA, Parr RG (1978) J Chem Phys 69: 4431
5. Colle R, Salvetti O (1979) Theor Chim Acta 79: 1404
6. Colle R, Salvetti O (1990) J Chem Phys 93: 534
7. Savin A (1995) Recent advances in density functional methods. vol. I, World Scientific, Singapore, pp. 129-153
8. Gräfenstein J, Cremer D (2000) Chem Phys Lett 316: 569
9. Roos BO (1987) In: Lawley KP, (ed) Advances in chemical physics; ab initio methods in quantum chemistry - II. Wiley, Chichester, UK, p. 399
10. Levy M (1979) Proc Natl Acad Sci USA 76: 6062
11. Valderrama E, Ludeña EV, Hinze J (1999) J Chem Phys 110: 2343
12. Cremer D, Filatov M, Polo V, Kraka E, Shaik S (2002) Int J Mol Sci 3: 604
13. Perdew JP, Savin A, Burke K (1995) Phys Rev A 51: 4531
14. Chan GK-L, Tozer DJ, Handy NC (1997) J Chem Phys 107: 1536
15. Ivanov S, Burke K, Levy M (1999) J Chem Phys 110: 10262
16. Filippi C, Umrigar C (1996) Phys Rev A 45: 4810
17. Andersson K, Barysz M, Bernhardsson A, Blomberg MRA, Carissan Y, Cooper DL, Cossi M, Fleig T, Fülscher MP, Gagliardi L, de Graaf C, Hess BA, Karlström G, Lindh R, Malmqvist P-Å, Neogrády P, Olsen J, Roos BO, Schimmelpfennig B, Schütz M, Seijo L, Serrano-Andrés L, Siegbahn PEM, Stålring J, Thorsteinsson T, Veryazov V, Wierzbowska M, Widmark P-O (2001) MOLCAS version 5.2. Department of Theoretical Chemistry University of Lund, Lund, Sweden
18. Almbladh C-O, Pedroza A (1984) Phys Rev A 29: 2332
19. Buijse MA, Baerends EJ, Snijders JG (1989) Phys Rev A 40: 4190
20. Umrigar CJ, Gonze X (1994) Phys Rev A 50: 3827
21. Schipper PRT, Gritsenko OV, Baerends EJ (1998) Phys Rev A 57: 1729
22. Gritsenko OV, Schipper PRT, Baerends EJ (1998) Phys Rev A 57: 3450
23. Boese AD, Handy NC (2002) J Chem Phys 116: 9559
24. Maximoff S, Ernzerhof M, Scuseria G (2002) Chem Phys 117: 3074
25. Miehlich B, Stoll H (1997) Mol Phys 91: 527