32 THE VB PROGRAM CASVB

CASVB is a general program for valence bond calculations

written by T. Thorsteinsson and D. L. Cooper (1996-2000).

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, 343-366 (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, Prog. Theor. Chem. Phys. (in press).

All publications resulting from use of this program must acknowledge some or all of the above. For an up-to-date bibliography see http://rs2.ch.liv.ac.uk/dlc/CASVB.html