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Title: Translation and integration of numerical atomic orbitals in linear molecules

We present algorithms for translation and integration of atomic orbitals for LCAO calculations in linear molecules. The method applies to arbitrary radial functions given on a numerical mesh. The algorithms are based on pseudospectral differentiation matrices in two dimensions and the corresponding two-dimensional Gaussian quadratures. As a result, multicenter overlap and Coulomb integrals can be evaluated effectively.
Authors:
 [1]
  1. Department of Physics, University of Oulu, FIN-90014, Oulu (Finland)
Publication Date:
OSTI Identifier:
22255119
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 6; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALGORITHMS; FUNCTIONS; LCAO METHOD; MOLECULAR ORBITAL METHOD; MOLECULES; TWO-DIMENSIONAL CALCULATIONS