Two centre overlap integrals of numerical wavefunctions

Published: 1 January 1983| Version 1 | DOI: 10.17632/4k8knv28ky.1


Abstract The two-centre overlap integrals are very often encountered when one attempts to calculate the physical and chemical properties of multi-atomic aggregates. It is well known that accurate atomic wave functions are easily obtained by numerically solving the Hartree—Fock equations. However, the numerical wave functions are of little use for molecules, liquids and solids because of the difficulty in evaluating integrals which involve the wave functions centred at different atoms. We hope this ... Program title: TCOI Catalogue ID: ACEF_v1_0 Nature of problem The overlap integrals between the two orbitals expressed with numerical wave functions are determined using Lowdin's technique as developed by Sharma. Versions of this program held in the CPC repository in Mendeley Data ACEF_v1_0; TCQI; 10.1016/0010-4655(83)90029-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Molecular Physics, Computational Physics