CALCULATION OF MANY-CENTER 2-ELECTRON MOLECULAR INTEGRALS WITH STO

Authors
RICO JF LOPEZ R EMA I RAMIREZ G
Citation
Jf. Rico et al., CALCULATION OF MANY-CENTER 2-ELECTRON MOLECULAR INTEGRALS WITH STO, Computer physics communications, 105(2-3), 1997, pp. 216-224
Citations number
16
Categorie Soggetti
Mathematical Method, Physical Science","Physycs, Mathematical","Computer Science Interdisciplinary Applications
Journal title
Computer physics communications → ACNP
ISSN journal
00104655
Volume
105
Issue
2-3
Year of publication
1997
Pages
216 - 224
Database
ISI
SICI code
0010-4655(1997)105:2-3<216:COM2MI>2.0.ZU;2-S
Abstract
A program for the calculation of two-electron molecular integrals betw een real Slater-type orbitals (STO) is reported. The program is mainly intended for comparison purposes, to analyze and test the results pro vided by other algorithms. However, it can be used in actual molecular calculations of small systems. The integrals are obtained by means of Gaussian expansions of the STO. Expansions that enable to attain an a ccuracy of at least ten decimal places in the integrals are included. (C) 1997 Elsevier Science B.V.