High speed evaluation of F 0(x)

Published: 1 January 1971| Version 1 | DOI: 10.17632/9fx7nkrkb6.1
L.L. Shipman, R.E. Christoffersen


Title of program: DFZERO Catalogue Id: ACAA_v1_0 Nature of problem Much physical insight into the fundamental nature of molecules arises directly and indirectly from the calculation of the electronic energy. However, the ease of evaluating the various integrals that arise in the calculation of the electronic energy is strongly basis set dependent. The use of spherical Gaussian basis orbitals allows major simplifications to occur in the integral evaluations, for all of the integrals that are required can be evaluated analytically, and require only the auxiliary ... Versions of this program held in the CPC repository in Mendeley Data ACAA_v1_0; DFZERO; 10.1016/0010-4655(71)90053-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Molecular Physics, Computational Physics