GVSCF: A general code to perform vibrational self-consistent field calculations

Published: 1 January 1988| Version 1 | DOI: 10.17632/mbt8nx9kbf.1
Andrezej Wierzbicki, Joel M. Bowman


Abstract A code, GVSCF, is described which does vibrational self-consistent field calculations of energies and wavefunctions for a coupled N-mode, Schrödinger equation, describing molecular vibrations. The number of modes can be as large as six and the coupling potential can be quite general, i.e., not restricted to a multinomial form. The self-consistent field equations are solved numerically, iteratively by the renormalized Numerov method and the multidimensional integrals are done by Gauss-Hermite ... Title of program: GVSCF Catalogue Id: ABDX_v1_0 Nature of problem GVSCF calculates vibrational energies for a system of N coupled vibrational modes for a general potential using the self-consistent field method. Versions of this program held in the CPC repository in Mendeley Data ABDX_v1_0; GVSCF; 10.1016/0010-4655(88)90074-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics