title: Translation and integration of numerical atomic orbitals in linear molecules.
abstract: 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: Department of Physics, University of Oulu, FIN-90014, Oulu, Finland.
authors: Sami
authors: S
authors: Heinäsmäki