Two centre overlap integrals of numerical wavefunctions

✍ Scribed by R.P. Gupta; Rashmi-Rekha; Satya Pal

• Publisher: Elsevier Science
• Year: 1984
• Tongue: English
• Weight: 31 KB
• Volume: 35
• Category: Article
• ISSN: 0010-4655
• DOI: 10.1016/s0010-4655(84)82972-0

✦ Synopsis

Nature of physical problem

The overlap integrals between the two orbitals expressed with numerical wave functions are determined using Lowdin's technique [I] as developed by Sharma [2].

Method of solution

A double logarithmic mesh is generated to accurately represent the wave function at either of the two centres.

Typical running time

The CPU time for all the test cases was --I s. The average time per overlap integral can be considerably improved when computing several overlap integrals involving the same set of orbitals.