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. 2019 May 14;15(5):2974-2982.
doi: 10.1021/acs.jctc.9b00011. Epub 2019 May 2.

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

Andrew J Jenkins  1 , Hongbin Liu  1 , Joseph M Kasper  1 , Michael J Frisch  2 , Xiaosong Li  1
Affiliations

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

Andrew J Jenkins et al. J Chem Theory Comput. .

Erratum in

Abstract

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

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