Computation of Molecular Properties and Structure

Abstract

A discussion of general-purpose computer programs in theoretical chemistry is given, followed by a description of the procedures adopted in one such program written by the authors. Specific details on the use of the program for computing molecular wave functions and properties for closed-shell linear molecules are presented. The details of a method for computing the axial components of the static electric polarizability and shielding factor tensors are given. A “Table of Linear Molecule Wave Functions” is available, on request to the authors, as a supplement to the paper. This tabulation was made with the program described in the paper and is the most extensive compilation of molecular wave functions currently available.