The binatural orbitals of electronic transitions

Molecular Physics

Volumn 110, Issue 19-20, 2012, Pages 2455-2464

  Malmqvist, Per Åke ^a   Veryazov, Valera ^a  

^a LUND UNIVERSITY   (Sweden)

Author keywords

binatural orbitals; electron correlation; electron transitions; MOLCAS; RASSI

Indexed keywords

DENSITY MATRIX; DENSITY OPERATORS; DIAGONALIZATIONS; EIGENSTATES; ELECTRONIC HAMILTONIAN; ELECTRONIC TRANSITION; MOLCAS; NATURAL ORBITALS; ORBITALS; RASSI; TRANSITION DENSITY MATRIX; TWO-STATE;

ELECTRON CORRELATIONS; ELECTRON TRANSITIONS; QUANTUM THEORY;

EIGENVALUES AND EIGENFUNCTIONS;

EID: 84868376123     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2012.697587     Document Type: Article

References (34)

1. E.R. Davidson, Rev. Mod. Phys. 44, 451 (1972).
2. P.O. Löwdin, Phys. Rev. 97, 1474 (1955).
3. P.O. Löwdin and H. Shull, Phys. Rev. 101, 1730 (1956).
4. J. Almlöf and P.R. Taylor, J. Chem. Phys. 86, 4070 (1987).
5. G.W. Stewart, SIAM Rev. 35, 551 (1993).
6. G.W. Stewart, Comput. Sci. Eng. 2, 50 (2000).
7. J. von Neumann, Göttinger Nachr. 1, 245 (1927).
8. A.T. Amos and G.G. Hall, Proc. R. Soc. London, Ser. A A263, 4070 (1961).
9. H.F. King, R.E. Stanton, H. Kim, R.E. Wyatt and R.G. Parr, J. Chem. Phys. 47, 1936 (1967).
10. R.L. Martin, J. Chem. Phys. 118, 4775 (2003).
11. I. Mayer, Chem. Phys. Lett. 443, 420 (2007).
12. I. Kawata and H. Nitta, J. Chem. Phys. 136, 064109 (2012).
13. H. Fujimoto and K. Fukui, J. Chem. Phys. 60, 572 (1974).
14. H. Agren, A. Flores-Riveros and H.J. Aa. Jensen, Phys. Scr. 40, 745 (1989).
15. H. Agren, A. Cesar and C.M. Liegener, in Advances in Quantum Chemistry, edited by P.-O. Löwdin, J.R. Sabin, and M.C. Zerner (Academic Press, New York, 1992), Vol. 23, pp. 1-82.
16. F. Aquilante, L. De Vico, N. Ferré, G. Ghigo, P.A . Malmqvist, P. Neográ dy, T.B. Pedersen, M. Pitoňá k, M. Reiher, B.O. Roos, L. Serrano- André s, M. Urban, V. Veryazov and R. Lindh, J. Comput. Chem. 31, 224 (2010).
17. P. Bergfield, G.C. Solomon, C.A. Stafford and M.A. Ratner, Nano Lett. 11, 2759 (2011).
18. Davidson, ER. 1972. Rev. Mod. Phys., 44: 451
19. Lwdin, PO. 1955. Phys. Rev., 97: 1474
20. Lwdin, PO, and, Shull, H. 1956. Phys. Rev., 101: 1730
21. Almlf, J, and, Taylor, PR. 1987. J. Chem. Phys., 86: 4070
22. Stewart, GW. 1993. SIAM Rev., 35: 551
23. Stewart, GW. 2000. Comput. Sci. Eng., 2: 50
24. von Neumann, J. 1927. Gttinger Nachr., 1: 245
25. Amos, AT, and, Hall, GG. 1961. Proc. R. Soc. London, Ser. A, A263: 4070
26. King, HF, Stanton, RE, Kim, H, Wyatt, RE, and, Parr, RG. 1967. J. Chem. Phys., 47: 1936
27. Martin, RL. 2003. J. Chem. Phys., 118: 4775
28. Mayer, I. 2007. Chem. Phys. Lett., 443: 420
29. Kawata, I, and, Nitta, H. 2012. J. Chem. Phys., 136: 064109
30. Fujimoto, H, and, Fukui, K. 1974. J. Chem. Phys., 60: 572
31. gren, H, Flores-Riveros, A, and, Jensen, HJAa. 1989. Phys. Scr., 40: 745
32. gren, H, Cesar, A, and, Liegener, CM. 1992. Advances in Quantum Chemistry, Edited by: Lwdin, P-O, Sabin, JR and Zerner, MC. Vol. 23, 1-82. New York: Academic Press.
33. Aquilante, F, De Vico, L, Ferré, N, Ghigo, G, Malmqvist, P, Neogrády, P, Pedersen, TB, Pitoák, M, Reiher, M, Roos, BO, Serrano-Andrés, L, Urban, M, Veryazov, V, and, Lindh, R. 2010. J. Comput. Chem., 31: 224
34. Bergfield, P, Solomon, GC, Stafford, CA, and, Ratner, MA. 2011. Nano Lett., 11: 2759