NCT: pacote de tratamento de coordenadas normais (versão 7)

Química Nova

Yoshiyuki Hase¹ 

[1] ,Universidade Estadual de Campinas Instituto de Química Campinas SP

关键词: normal coordinate analysis;    vibrational spectroscopy;    software development;   

DOI  :  10.1590/S0100-40422004000400023

来源: SciELO

【 摘 要 】

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.

【 授权许可】

CC BY-NC   
 All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License