NCT: pacote de tratamento de coordenadas normais (versão 7)

Detalhes bibliográficos
Autor(a) principal: Hase,Yoshiyuki
Data de Publicação: 2004
Tipo de documento: Relatório
Idioma: por
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422004000400023
Resumo: 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.
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spelling NCT: pacote de tratamento de coordenadas normais (versão 7)normal coordinate analysisvibrational spectroscopysoftware developmentA 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.Sociedade Brasileira de Química2004-08-01info:eu-repo/semantics/reportinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422004000400023Química Nova v.27 n.4 2004reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0100-40422004000400023info:eu-repo/semantics/openAccessHase,Yoshiyukipor2004-07-31T00:00:00Zoai:scielo:S0100-40422004000400023Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2004-07-31T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv NCT: pacote de tratamento de coordenadas normais (versão 7)
title NCT: pacote de tratamento de coordenadas normais (versão 7)
spellingShingle NCT: pacote de tratamento de coordenadas normais (versão 7)
Hase,Yoshiyuki
normal coordinate analysis
vibrational spectroscopy
software development
title_short NCT: pacote de tratamento de coordenadas normais (versão 7)
title_full NCT: pacote de tratamento de coordenadas normais (versão 7)
title_fullStr NCT: pacote de tratamento de coordenadas normais (versão 7)
title_full_unstemmed NCT: pacote de tratamento de coordenadas normais (versão 7)
title_sort NCT: pacote de tratamento de coordenadas normais (versão 7)
author Hase,Yoshiyuki
author_facet Hase,Yoshiyuki
author_role author
dc.contributor.author.fl_str_mv Hase,Yoshiyuki
dc.subject.por.fl_str_mv normal coordinate analysis
vibrational spectroscopy
software development
topic normal coordinate analysis
vibrational spectroscopy
software development
description 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.
publishDate 2004
dc.date.none.fl_str_mv 2004-08-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/report
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format report
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422004000400023
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422004000400023
dc.language.iso.fl_str_mv por
language por
dc.relation.none.fl_str_mv 10.1590/S0100-40422004000400023
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv Sociedade Brasileira de Química
publisher.none.fl_str_mv Sociedade Brasileira de Química
dc.source.none.fl_str_mv Química Nova v.27 n.4 2004
reponame:Química Nova (Online)
instname:Sociedade Brasileira de Química (SBQ)
instacron:SBQ
instname_str Sociedade Brasileira de Química (SBQ)
instacron_str SBQ
institution SBQ
reponame_str Química Nova (Online)
collection Química Nova (Online)
repository.name.fl_str_mv Química Nova (Online) - Sociedade Brasileira de Química (SBQ)
repository.mail.fl_str_mv quimicanova@sbq.org.br
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