40 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).
D. L. Cooper, T. Thorsteinsson and J. Gerratt, Int. J. Quant. Chem. 65, 439-51 (1997).
D. L. Cooper, T. Thorsteinsson and J. Gerratt, Adv. Quant. Chem. 32, 51-67 (1998).
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.

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