Efficient evaluation of molecular integrals over s,p,d,f gaussian basis sets

https://doi.org/10.1016/0097-8485(79)85017-2Get rights and content

Abstract

A strategy for an efficient evaluation of molecular integrals involving gaussian functions of high angular momentum is reported. Original algorithms and computational methods are discussed, which have been incorporated into the integral part of the molecular SCF program system ASTERIX. The recent extension of this program to the computation of molecular integrals ovber basis sets involving f-type orbitals is stressed. Illustrative execution times are reported for significantly large basis sets.

References (19)

  • P.D. Dacre

    Chem. Phys. Lett.

    (1970)
  • L.E. McMurchie et al.

    J. Comp. Phys.

    (1978)
  • N.W. Winter
  • Hehre, W. J., Lathan, W. A., Ditchfield, R., Newton, M. D. and Pople, J.A., GAUSSIAN 70, Program 236, QCPE, Indiana...
  • Csizmadia, I. G., Harrison, M. G., Moskowitz, J. W., Seung, S., Sutcliffe, B. T. and Barnett, M. P., “The POLYATOM...
  • J.W. Moskowitz et al.

    POLYATOM, a general computer program for ab initio calculations

  • M. Dupuis et al.

    J. Chem. Phys.

    (1976)
  • J.P. Wright

    Quarterly Progress Report Solid State and Molecular Theory Group MIT

    (1963)
  • H. Taketa et al.

    J. Phys. Soc. Japan

    (1966)
There are more references available in the full text version of this article.

Cited by (18)

  • brabo: a program for ab initio studies on large molecular systems

    1993, Journal of Molecular Structure: THEOCHEM
  • Molecular symmetry in Ab initio calculations

    1987, Journal of Computational Physics
View all citing articles on Scopus
1

Present address:Lehrstuhl für Theoretische Chemie, University of Erlangen-Nürnberg, 852 Erlangen, Germany.

View full text