A hybrid MC-SCF method: Generalised valence bond (GVB) with complete active space SCF (CASSCF)

Chemical Physics Letters

Volumn 255, Issue 4-6, 1996, Pages 320-326

  Clifford, Simon ^a   Bearpark, Michael J ^a   Robb, Michael A ^a  

^a KING'S COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0030583058     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/0009-2614(96)00365-X     Document Type: Article

References (9)

1. [1] B.O. Roos, Adv. Chem. Phys. 69 (1987) 399; J. Olsen, B.O. Roos, P. Jorgensen and H.J.A. Jensen, J. Chem. Phys. 89 (1988) 2185.
2. [1] B.O. Roos, Adv. Chem. Phys. 69 (1987) 399; J. Olsen, B.O. Roos, P. Jorgensen and H.J.A. Jensen, J. Chem. Phys. 89 (1988) 2185.
3. [2] M. Frisch, I.N Ragazos, M.A. Robb and H.B. Schlegel Chem. Phys. Letters 189 (1992) 524.
4. [3] F.W. Bobrowicz and W.A. Goddard III, in: Modern theoretical chemistry, Vol 3. Methods of electronic structure theory, ed. H. Schaefer (Plenum Press, New York, 1977).
5. [4] H.B. Schlegel and M.A. Robb, Chem. Phys. Letters 93 (1982) 43.
6. [5] M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.C. Johnson, M.A. Robb, J.R. Cheeseman, T.A. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E. S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. DeFrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez and J. Pople, GAUSSIAN 94 (Gaussian, Inc., Pittsburgh, PA, 1995).
7. [6] M.J. Bearpark, F. Bernardi, S. Clifford, M. Olivucci, M.A. Robb, B.R. Smith and T. Vreven, J. Am. Chem. Soc. 118 (1996) 169.
8. [7] M.J. Bearpark, F. Bernardi, S. Clifford, M. Olivucci, M.A. Robb and T. Vreven, Mol. Phys. accepted.
9. [8] J.J. McDouall, K. Peasley and M.A. Robb, Chem. Phys. Letters 148 (1988) 183.