Artículos de revistas
NCT: pacote de tratamento de coordenadas normais (versão 7)
NCT: normal coordinate treatment package (version 7)
Registro en:
Química Nova. Sociedade Brasileira de Química, v. 27, n. 4, p. 664-667, 2004.
0100-4042
S0100-40422004000400023
10.1590/S0100-40422004000400023
Autor
Hase, Yoshiyuki
Institución
Resumen
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. 664 667