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dc.contributor.CRUESPUniversidade Estadual de Campinaspt_BR
dc.typeArtigo de periódicopt_BR
dc.titleNct: Normal coordinate treatment package (Version 7).pt_BR
dc.contributor.authorHase, Ypt_BR
unicamp.author.emailhase@iqm.unicanip.brpt_BR
unicamp.authorUniv Estadual Campinas, Inst Quim, BR-13084971 Campinas, SP, Brazilpt_BR
dc.subjectnormal coordinate analysispt_BR
dc.subjectvibrational spectroscopypt_BR
dc.subjectsoftware developmentpt_BR
dc.description.abstractA 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.pt
dc.relation.ispartofQuimica Novapt_BR
dc.relation.ispartofabbreviationQuim. Novapt_BR
dc.publisher.citySao Paulopt_BR
dc.publisher.countryBrasilpt_BR
dc.publisherSoc Brasileira Quimicapt_BR
dc.date.issued2004pt_BR
dc.date.monthofcirculationJUL-AUGpt_BR
dc.identifier.citationQuimica Nova. Soc Brasileira Quimica, v. 27, n. 4, n. 664, n. 667, 2004.pt_BR
dc.language.isoptpt_BR
dc.description.volume27pt_BR
dc.description.issuenumber4pt_BR
dc.description.firstpage664pt_BR
dc.description.lastpage667pt_BR
dc.rightsabertopt_BR
dc.sourceWeb of Sciencept_BR
dc.identifier.issn0100-4042pt_BR
dc.identifier.wosidWOS:000223108900023pt_BR
dc.identifier.doi10.1590/S0100-40422004000400023pt_BR
dc.date.available2014-11-14T15:37:32Z
dc.date.available2015-11-26T17:15:38Z-
dc.date.accessioned2014-11-14T15:37:32Z
dc.date.accessioned2015-11-26T17:15:38Z-
dc.description.provenanceMade available in DSpace on 2014-11-14T15:37:32Z (GMT). No. of bitstreams: 1 WOS000223108900023.pdf: 208642 bytes, checksum: 9ebc5492c9b360b16288acc84c2d2e9e (MD5) Previous issue date: 2004en
dc.description.provenanceMade available in DSpace on 2015-11-26T17:15:38Z (GMT). No. of bitstreams: 2 WOS000223108900023.pdf: 208642 bytes, checksum: 9ebc5492c9b360b16288acc84c2d2e9e (MD5) WOS000223108900023.pdf.txt: 16370 bytes, checksum: 33e67d59eab342fc99dad7ebd68c13e9 (MD5) Previous issue date: 2004en
dc.identifier.urihttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/63450pt_BR
dc.identifier.urihttp://www.repositorio.unicamp.br/handle/REPOSIP/63450
dc.identifier.urihttp://repositorio.unicamp.br/jspui/handle/REPOSIP/63450-
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