HideyoshiNakazone/CrystalPol
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README.md

CrystalPol

Arquivo de Configuração - config.yml

No arquivo de Configuração teremos as sequintes keywords:

  • nprocs
  • mem
  • level
  • pop = chelpg
  • mult = 0 1
  • natoms = N

Teremos um arquivo de entrada crystal.xyz onde ser retirada as moléculas do cristal;

Os arquivos do gaussian ficarão em um diretório simfiles e serão enumerados com o padrão crystal-00.gjf

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