Calculation of two-center one-electron molecular integrals with STOs

A program for the calculation of two-center one-electron integrals (overlap, nuclear attraction and kinetic energy) between real Slater-type orbitals (STOs) is reported. The integrals are obtained by recursion over simple auxiliar matices, whose elements are calculated in terms of further auxiliary...

Full description

Saved in:
Bibliographic Details
Published in:Computer physics communications 1991, Vol.64 (2), p.329-342
Main Authors: Fernández Rico, Jaime, López, Rafael, Paniagua, Miguel, Ramírez, Guillermo
Format: Article
Language:English
Subjects:
Computational techniques
Exact sciences and technology
Mathematical methods in physics
Physics
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:A program for the calculation of two-center one-electron integrals (overlap, nuclear attraction and kinetic energy) between real Slater-type orbitals (STOs) is reported. The integrals are obtained by recursion over simple auxiliar matices, whose elements are calculated in terms of further auxiliary functions evaluated in a quick and accurate way.
ISSN:0010-4655
1879-2944
DOI:10.1016/0010-4655(91)90041-I