Mutual Conversion of Three Flavors of Gaussian Type Orbitals
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.
- Publication:
-
International Journal of Quantum Chemistry
- Pub Date:
- 2002
- DOI:
- 10.1002/qua.10085
- arXiv:
- arXiv:physics/9907051
- Bibcode:
- 2002IJQC...90..227M
- Keywords:
-
- Gaussian Type Orbitals;
- basis sets;
- spherical harmonics;
- conversion;
- matrix elements;
- Physics - Chemical Physics
- E-Print:
- 13 pages, no figures, REVTeX4. Corrected eqs. (23) and (C4)