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

Abstract

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.

Keywords

• multiconfigurational methods
• active space
• computational chemistry