ANACAL: a program to carry out a configurational analysis of the wave function of reactive systems
Description
Abstract A method to analyze the wave function of a closed-shell composed system in terms of the electronic configuration of its closed-shell components is presented. The molecular orbitals of a supersystem A-B (or A-B-C) are presented as linear combinations of the molecular orbitals of the fragments A, B (or A, B, and C), thus allowing the wave function of a two-fragment (A-B) or a three-fragment (A-B-C) composed system to be interpreted in terms of the electronic configurations of the reactants (ABC... Title of program: ANACAL Catalogue Id: ACNP_v1_0 Nature of problem Theoretical analysis of the wave function of a composed system in terms of the electronic configuration of the components. All the systems considered must be closed shells. Versions of this program held in the CPC repository in Mendeley Data ACNP_v1_0; ANACAL; 10.1016/0010-4655(93)90135-Y This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)