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Title:
Mutual Conversion of Three Flavors of Gaussian Type Orbitals
Authors:
Mathar, Richard J.
Affiliation:
Max-Planck Institute of Astronomy
Publication:
Int. J. Quantum Chem, Volume 90, No. 1, p. 227-243
Publication Date:
00/2002
Origin:
APS
Keywords:
Gaussian Type Orbitals, basis sets, spherical harmonics, conversion, matrix elements
Abstract Copyright:
(C) John Wiley & Sons, Int J Quantum Chem, 2001
DOI:
10.1002/qua.10085
Bibliographic Code:
2002IJQC...90..227M

Abstract

Mutual expansion formulas are developed for three types of Gaussian orbitals; Hermite Gaussians, Cartesian Gaussians, and spherical Gaussians. Overlap, kinetic energy and Coulomb energy matrix elements are presented for generalized spherical basis functions proportional to r^(n+s)epx(-alpha*r^2)Y_n^m(r) where Y_n^m represents spherical harmonics, where -n<=m<=n, and where s=0,2,4,... Hartree-Fock benchmark calculations on isolated, neutral 2He, 6C and 12Mg atoms indicate that inclusion of the s>=2 generalized functions is sligthly unfavorable if the electronic ground state is to be minimized.
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