A program system for ab initio mo calculations on vector and parallel processing machines I. Evaluation of integrals

Published: 1 January 1990| Version 1 | DOI: 10.17632/jdfnn35mrx.1
René Ernenwein, Marie-Madeleine Rohmer, Marc Benard


Abstract We present a program system for ab initio molecular orbital calculations on vector and parallel computers. The present article is devoted to the computation of one- and two-electron integrals over contracted Gaussian basis sets involving s-, p-, d- and f-type functions. The McMurchie and Davidson (MMD) algorithm has been implemented and parallelized by distributing over a limited number of logical tasks the calculation of the 55 relavant classes of integrals. All sections of the MMD algorithm... Title of program: ASTERIX-INTEGS Catalogue Id: ABRB_v1_0 Nature of problem Evaluation of the one- and two-electron molecular integrals generated by a basis of contracted Gaussian-type orbitals (CGTOs). Versions of this program held in the CPC repository in Mendeley Data ABRB_v1_0; ASTERIX-INTEGS; 10.1016/0010-4655(90)90066-A This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Molecular Physics, Computational Physics