Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] abdx_v1_0.gz(31 Kbytes)|
|Manuscript Title: GVSCF: a general code to perform vibrational self-consistent field calculations.|
|Authors: A. Wierzbicki, J.M. Bowman|
|Program title: GVSCF|
|Catalogue identifier: ABDX_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 51(1988)225|
|Programming language: Fortran.|
|Computer: IBM 3090/180E.|
|Operating system: MVS.|
|RAM: 712K words|
|Word size: 64|
|Keywords: Molecular, Vibrations, Coupled vibrational Motions, N-mode schrodinger Equation, Renormalized numerov Method, Gauss-hermite quadrature, Self-consistent field Iterative solution.|
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.
The N coupled second-order, integro-differential eigenvalue equations are solved iteratively by the renormalized Numerov method. The multi- dimensional integrals are done by Gauss-Hermite quadrature.
The number of dimensions, N, of the problem must be less than or equal to six.
The potential function, which is user-supplied through a function program, can be general, e.g., not a multinomial.
Case-dependent and dominated by the number and dimension of quadratures required. For example, a three-mode problem with 201 Numerov grid points per mode and 8-point Gauss-Hermite quadrature per mode takes 1.4s on the IBM 3090/180E per iteration (with usually 5-10 iterations sufficient for convergence of the energy).
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