Gmat. A software tool for the computation of the rovibrational G matrix

Published: 01-07-2009| Version 1 | DOI: 10.17632/kchycfzyzz.1
Contributors:
M.E. Castro,
A. Niño,
C. Muñoz-Caro

Description

Abstract Gmat is a C++ program able to compute the rovibrational G matrix in molecules of arbitrary size. This allows the building of arbitrary rovibrational Hamiltonians. In particular, the program is designed to work with the structural results of potential energy hypersurface mappings computed in computer clusters or computational Grid environments. In the present version, 1.0, the program uses internal coordinates as vibrational coordinates, with the principal axes of inertia as body-fixed system.... Title of program: Gmat Catalogue Id: AECZ_v1_0 Nature of problem Computation of the rovibrational G matrix in molecules of any size. This allows the building of arbitrary rovibrational Hamiltonians. It must be possible to obtain the input data from the output files of standard electronic structure codes. In addition, the program should handle the large number of files generated in massive explorations of molecular potential energy hypersurfaces. In these cases, Gmat will provide the G matrix as a function of the molecular structure. Versions of this program held in the CPC repository in Mendeley Data AECZ_v1_0; Gmat; 10.1016/j.cpc.2009.01.006 AECZ_v2_0; Gmat 2.1; 10.1016/j.cpc.2010.04.016 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

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