NCT: pacote de tratamento de coordenadas normais (versão 7)
Autor(a) principal: | |
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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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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 |
_version_ |
1750318103881842688 |