Gaussian Basis SCF Calculations for OH−, H2O, NH3, and CH4
Extensive SCF LCAO MO calculations utilizing comparable Gaussian basis sets for OH−, H2O, NH3, and CH4 give SCF energies of −75.377, −76.034, −56.201, and −40.198 a.u., respecti...
Publications
3 shownEvaluation of molecular integrals over Gaussian basis functions
This paper is concerned with the efficient computation of the ubiquitous electron repulsion integral in molecular quantum mechanics. Differences and similarities in organization...
Computation of electron repulsion integrals using the rys quadrature method
Abstract Following an earlier proposal to evaluate electron repulsion integrals over Gaussian basis functions by a numerical quadrature based on a set of orthogonal polynomials ...
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Researcher Info
- h-index
- 3
- Publications
- 3
- Citations
- 1,090
- Institution
- University at Buffalo, State University of New York
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Impact Metrics
h-index
3
h-index: Number of publications with at least h citations each.