W. A. Sokalski

Procedure supplementing SCF interaction energies by dispersion term evaluated in dimer basis set within variation-perturbation approach

A variation-perturbation procedure for the evaluation of dispersion interaction, originally proposed by Jeziorski and van Hemert, has been reformulated to include basis set extension effects on an equal footing with the SCF interaction energy, corrected for basis set superposition error (BSSE). This approach has been tested for He2, (H2)2, (H2O)2, and (C2H4)2 complexes.

POLY-CRYST — A program for ab-initio crystal orbitals and polymer orbitals

Abstract Recently we have written a new program POLY-CRYST to calculate ab-initio orbitals for molecular crystals and polymers. This technique makes use of the translational symmetry in a crystal and the translational and/or translational rotational symmetry in a polymer. Into this new POLY-CRYST program we meshed, as options, all of our desirable optimal computational strategies for ab-initio calculations on large molecules. The results of preliminary test calculations are presented.