Electron localizability indicator for correlated wavefunctions. I. Parallel-spin pairs

Theoretical Chemistry Accounts

Volumn 112, Issue 5-6, 2004, Pages 453-459

  Kohout, Miroslav ^a   Pernal, Katarzyna ^a,b   Wagner, Frank Richard ^a   Grin, Yuri ^a  

^a MAX PLANCK INSTITUTE FOR CHEMICAL PHYSICS OF SOLIDS   (Germany)

^b UNIVERSITY OF SZCZECIN   (Poland)

Author keywords

Configuration interaction; Electron localizability indicator; Electron localization function

Indexed keywords

ARTICLE; CORRELATION ANALYSIS; ELECTRON; MATHEMATICAL COMPUTING;

EID: 11944253042     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-004-0615-y     Document Type: Article

References (23)

1. Becke AD, Edgecombe KE (1990) J Chem Phys 92:5397
2. Savin A, Jepsen O, Flad J, Andersen OK, Preuss H, von Schnering HG (1992) Angew Chem 104:186
3. Kohout M (2004) Int J Quantum Chem 97:651
4. Dobson JF (1991) J Chem Phys 94:4328
5. Savin A, Nesper R, Wengert S, Fässler TF (1997) Angew Chem Int Ed Engl 36:1808
6. Löwdin, P.-O. Phys Rev (1955), 97, 1474.
7. Parr RG, Yang W (1989) Density-functional theory of atoms and molecules. Oxford University Press, Oxford
8. McWeeny R, Mizuno Y (1961) Proc R Soc Lond Ser A 259:554
9. Kimball JC (1973) Phys Rev A 7:1648
10. Rajagopal AK, Kimball JC, Banerjee M (1978) Phys Rev B 18:2339
11. Fulde P (1991) Electron correlation in molecules and solids. Springer, Berlin Heidelberg New York
12. Kutzelnigg W, Mukherjee D (1999) J Chem Phys 110:2800
13. Ziesche P (2000) In: Cioslowski J (ed) Many-electron densities and reduced density matrices. Kluver/Plenum, NewYork, and references therein
14. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA Jr, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Baboul AG, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Gonzalez C, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Andres JL, Gonzalez C, Head-Gordon M, Replogle ES, Pople JA (1998) Gaussian 98, revision A.7. Gaussian, Pittsburgh, PA
15. Kohout M (2003) Program DGrid, version 2.4. Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
16. Kohout M (2003) Program Basin, version 2.4. Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
17. Peterson KA, Kendall RA, Dunning TH Jr (1993) J Chem Phys 99:9790
18. Savin A, Becke AD, Flad J, Nesper R, Preuss H, von Schnering HG (1991) Angew Chem 103:421
19. Chesnut DB (2001) Chem Phys 271:9
20. Hylleraas EA (1929) Z Phys 54:347
21. Traub J, Foley HM (1958) Phys Rev 111:1098
22. Ermolaev AM, Sochilin GB (1968) Int J Quantum Chem 2:333
23. Kohout M, Savin A (1996) Int J Quantum Chem 60:875