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Type: Artigo de evento
Title: Nct: Normal Coordinate Treatment Package (version 7) [nct: Pacote De Tratamento De Coordenadas Normais (versão 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.
Rights: aberto
Identifier DOI: 
Date Issue: 2004
Appears in Collections:Unicamp - Artigos e Outros Documentos

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