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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_0Distribution 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. | ||

Classification: 16.3. | ||

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. | ||

Solution 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. | ||

Restrictions:The number of dimensions, N, of the problem must be less than or equal to six. | ||

Unusual features:The potential function, which is user-supplied through a function program, can be general, e.g., not a multinomial. | ||

Running time: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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