Computer Program for Determining the Z Matrix for Normal Coordinate Calculations

$29.00 plus tax (Refund Policy)

Buy Article:


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


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

Publication date: November 1, 1979

More about this publication?
Related content



Share Content

Access Key

Free Content
Free content
New Content
New content
Open Access Content
Open access content
Subscribed Content
Subscribed content
Free Trial Content
Free trial content
Cookie Policy
Cookie Policy
ingentaconnect website makes use of cookies so as to keep track of data that you have filled in. I am Happy with this Find out more