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

Abstract

We outline the CASVB strategy, which may be used either to generate very compact modern valence bond representations of CASSCF wave functions or to optimize general types of modern VB wave function. Various aspects of the methodology are illustrated by means of applications to the ground state of benzene, to the X⁴Delta and a⁶Delta state of FeH, and to the two lowest ¹A_g states of various model polyene systems.

Key words: CASVB; modern VB; CASSCF; benzene; FeH; polyenes.