Electron localizability indicator for correlated wavefunctions. III: Singlet and triplet pairs

Theoretical Chemistry Accounts

Volumn 119, Issue 5-6, 2008, Pages 413-420

  Kohout, M ^a   Wagner, F R ^a   Grin, Yu ^a  

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

Author keywords

Electron localizability indicator; Triplet coupled electrons

Indexed keywords

EID: 43349089108     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-007-0396-1     Document Type: Article

References (20)

1. Kohout M, Pernal K, Wagner FR and Grin Yu (2004). Theor Chem Acc 112: 453
2. Bader RFW and Stephens ME (1974). Chem Phys Lett 26: 445
3. Kohout M, Pernal K, Wagner FR and Grin Yu (2005). Theor Chem Acc 113: 287
4. Becke AD and Edgecombe KE (1990). J Chem Phys 92: 5397
5. Savin A, Jepsen O, Flad J, Andersen OK, Preuss H and von Schnering HG (1992). Angew Chem Int Ed Engl 31: 187
6. Kohout M and Savin A (1996). Int J Quantum Chem 60: 875
7. Kutzelnigg W (1963). Z Naturforschg 18: 1058
8. Kutzelnigg W and Mukherjee D (2002). J Chem Phys 116: 4787
9. Löwdin P-O (1955). Phys Rev 97: 1474
10. Parr RG and Yang W (1989). Density-functional theory of atoms and molecules. Oxford University Press, Oxford
11. Kutzelnigg W (2002) In: Rychlewski J (ed) Explicitly correlated wave functions in chemistry and physics: Theory and applications. Kluwer, The Netherlands, pp 14-17
12. Cooper DL, Ponec R and Thorsteinsson T (1994). Int J Quantum Chem 57: 501
13. Kohout M (2007). Faraday Discuss 135: 43
14. Wagner FR, Bezugly V, Kohout M and Grin Yu (2007). Chem Eur J 13: 5724
15. Kohout M (2007) DGrid, Version 4.3
16. Clementi E and Roetti C (1974). At Data Nucl Data Tables 14: 218
17. Silvi B (2003). J Phys Chem A 107: 3081
18. Szabo A and Ostlund NS (1996). Modern quantum chemistry. Dover Publications, New York
19. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr., Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian 03, Revision C.02, Gaussian Inc., Wallingford
20. Peterson KA, Kendall RA and Dunning TH Jr. (1993). J Chem Phys 99: 9790