NCT: pacote de tratamento de coordenadas normais (versão 7) NCT: normal coordinate treatment package (version 7)
<abstract language="eng">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 t...
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| Format: | Article |
| Language: | English |
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Sociedade Brasileira de Química
2004-08-01
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| Series: | Química Nova |
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| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422004000400023 |
| Summary: | <abstract language="eng">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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| ISSN: | 0100-4042 1678-7064 |