GVSCF: A general code to perform vibrational self-consistent field calculations
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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)
创建时间：
2019-11-11
