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Type: Artigo de periódico
Title: Nct: Normal coordinate treatment package (Version 7).
Author: Hase, Y
Abstract: A new version of the normal coordinate analysis package NCT is presented. The upgrade was mainly devised to enable the NCT package to manipulate easily the Hessian matrix evaluated by quantum chemical calculations. Program codes were almost wholly rewritten to be more efficient with GNU Fortran77, or g77, and compiled under FreeBSD and MS-DOS with the DJGPP implementation. Three typical usages of the program package are presented by giving the related input and output files. Functionality of the programs was carefully and satisfactorily checked for some sample calculations.
Subject: normal coordinate analysis
vibrational spectroscopy
software development
Country: Brasil
Editor: Soc Brasileira Quimica
Citation: Quimica Nova. Soc Brasileira Quimica, v. 27, n. 4, n. 664, n. 667, 2004.
Rights: aberto
Identifier DOI: 10.1590/S0100-40422004000400023
Date Issue: 2004
Appears in Collections:Unicamp - Artigos e Outros Documentos

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