Computer Program for Determining the Z Matrix for Normal Coordinate Calculations

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Abstract:

A number of molecular spectroscopists are currently doing normal coordinate calculations, and several computer programs have been described. Manual preparation of the input data utilized by the program that calculates the G matrix requires little time. However, manual preparation of the force constant matrix normally requires several hours, and it must be carefully checked because of the likelihood of making errors. A program has now been written in FORTRAN IV for the DEC-10 computer system that determines the Z matrix by examination of the G matrix and comparison of those elements with programmed values. The G matrix must be calculated with specified bond lengths and bond angles, but if structural data show different values, a different G matrix can be used to calculate the Z matrix than the one used in the vibrational calculations.

Keywords: Computer program; Normal coordinate calculations; Z matrix

Document Type: Research Article

DOI: http://dx.doi.org/10.1366/0003702794925093

Affiliations: Department of Chemistry, West Texas State University, Canyon, Texas 79016

Publication date: November 1, 1979

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