Repositório da Produção Científica e Intelectual da Unicamp Please use this identifier to cite or link to this item:
http://repositorio.unicamp.br/jspui/handle/REPOSIP/63450| Type: | Artigo de periódico |
| Title: | Nct: Normal coordinate treatment package (Version 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. |
| Subject: | normal coordinate analysis vibrational spectroscopy software development |
| Country: | Brasil |
| Editor: | Soc Brasileira Quimica |
| Rights: | aberto |
| Identifier DOI: | 10.1590/S0100-40422004000400023 |
| Date Issue: | 2004 |
| Appears in Collections: | Unicamp - Artigos e Outros Documentos |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| WOS000223108900023.pdf | 203.75 kB | Adobe PDF | View/Open |
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