III. A force constant adjuster program to obtain least squares fit to observed frequencies of molecules and crystals

Published: 1 January 1978| Version 1 | DOI: 10.17632/vxzf5vhrm9.1
Contributor:
Flemming Yssing Hansen

Description

Title of program: FYADJ Catalogue Id: ACXS_v1_0 Nature of problem The objective of the present program is to determine the values of a given set of force constants for the internal vibration of molecules or crystals in the harmonic approximation in such a way as to give a least squares fit of calculated frequencies to observed frequencies. CORRECTION SUMMARY: Vol:Year:Page 0:unpublished:unpublished "000ACORRECTION 28/11/77" "Unpublished correction to III. A force constant adjuster program to obtain a least squares fit to observed frequencies of molecules and crystals." F.Y. Hansen Note: correction instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data ACXS_v1_0; FYADJ; 10.1016/0010-4655(78)90017-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

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Categories

Surface Science, Condensed Matter Physics, Computational Physics

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