TIPS ON ACTIVE SPACE CONSTRUCTION IN MULTICONFIGURATIONAL CALCULATIONS: A CASE STUDY

Química Nova

Araújo, Adalberto Vasconcelos Sanches de¹  Borin, Antonio Carlos¹  Universidade de São Paulo, São Paulo, BR¹ 

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

DOI  :  10.5935/0100-4042.20150054

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 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】

Unknown