CASVB is a series of algorithms developed by Thorstein Thorsteinsson and
David L. Cooper, and implemented in a general
program for modern valence bond calculations that can be used in two basic
The most recent versions of CASVB are those
in MOLPRO 2021.2 and in
- To perform fully-variational optimization of fairly general types of
(multiconfigurational) modern VB wavefunctions.
- To generate representations of CASSCF wavefunctions in modern VB form,
using overlap- (relatively inexpensive) or energy-based criteria.