Reduction of orbital sets

Published: 1 January 1987| Version 1 | DOI: 10.17632/f92hgsbb2s.1
E. Francisco, L. Seijo, L. Pueyo


Title of program: OFMO Catalogue Id: AATB_v1_0 Nature of problem Given a set of atomic or molecular orbitals {psioi}, the program finds another orthonormal set, {psi i}, expressed in terms of a reduced basis {chi i}, that has maximum overlap with the given set. Versions of this program held in the CPC repository in Mendeley Data AATB_v1_0; OFMO; 10.1016/0010-4655(87)90211-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Molecular Physics, Computational Physics