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- Title
Three-center molecular integrals and derivatives using solid harmonic Gaussian orbital and Kohn-Sham potential basis sets.
- Authors
Hu, Anguang; Dunlap, Brett I.
- Abstract
Three-center integrals over Gaussian orbital and Kohn-Sham (KS) basis sets are reviewed. An orbital basis function carries angular momentum about its atomic center. That angular momentum is created by solid harmonic differentiation with respect to the center of an s-type basis function. That differentiation can be brought outside any purely s-type integral, even nonlocal pseudopotential integrals. Thus the angular factors associated with angular momentum and differentiation with respect to atom position can be pulled outside loops over orbital and KS Gaussian exponents.
- Subjects
GAUSSIAN basis sets (Quantum mechanics); ANGULAR momentum (Mechanics); ELECTRICAL harmonics; PSEUDOPOTENTIAL method; MOLECULES; CHEMICAL research
- Publication
Canadian Journal of Chemistry, 2013, Vol 91, Issue 9, p907
- ISSN
0008-4042
- Publication type
Article
- DOI
10.1139/cjc-2012-0485