Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method

• DOI: 10.1021/acs.jctc.9b00011
• Publication Date: 2019-04-24T21:52:35Z
• Authors: Andrew J. Jenkins; Hongbin Liu; Joseph M. Kasper; Michael J. Frisch; Xiaosong Li
• Keywords: Relativistic quantum chemistry; Component (thermodynamics); Spin–orbit interaction

The accurate description of the electronic structure transition metals and their compounds can be complicated by both large number close-lying states that often have multiconfigurational nature significant relativistic effects. In order to address these challenges we present a two-component complete-active-space self-consistent field method includes scalar effects one-electron spin–orbit coupling during wave function optimization procedure. These are included via an "exact two-component" transformation solution modified Dirac equation. is applied study splitting ground low-lying excited main group elements selected metals.