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43 THE VB PROGRAM CASVB

CASVB is a general program for valence bond calculations

written by T. Thorsteinsson and D. L. Cooper (1996-2005).

This program can be used in two basic modes:

a)
variational optimization of quite general types of nonorthogonal MCSCF or modern valence bond wavefunctions
b)
representation of CASSCF wavefunctions in modern valence form, using overlap- (relatively inexpensive) or energy-based criteria.

Bibliography:

T. Thorsteinsson, D. L. Cooper, J. Gerratt, P. B. Karadakov and M. Raimondi, Theor. Chim. Acta 93, 343-66 (1996).
T. Thorsteinsson and D. L. Cooper, in Quantum Systems in Chemistry and Physics. Volume 1: Basic problems and models systems, eds. A. Hernández-Laguna, J. Maruani, R. McWeeny, and S. Wilson (Kluwer, Dordrecht, 2000); pp 303-26. [Please contact David L. Cooper if you have problems accessing this key reference]

All publications resulting from use of this program should acknowledge relevant publications. There is a more complete bibliography at http://www.liv.ac.uk/~dlc/CASVB.html



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