DICAS SOBRE A CONSTRUÇÃO DO ESPAÇO ATIVO EM CÁLCULOS MULTICONFIGURACIONAIS: UM ESTUDO DE CASOS

Química Nova

Antonio Carlos Borin¹  Adalberto Vasconcelos Sanches De Araújo¹ 

关键词: multiconfigurational methods;    active space;    computational chemistry;   

DOI  :  10.5935/0100-4042.20150054

来源: SciELO

【 摘 要 】

The choice of the active space is a crucial step for a successful multiconfigurational quantum chemical calculation. In this work, hints are provided on how to choose the right active space, illustrating each step with real calculations. The examples can be reproduced by following the input files included in the Supporting Information and employing the free software available on the internet.

【 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