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Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method
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DOI：10.1021/acs.jctc.9b00011.png)
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Abstract
En 中文
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.
Keywords:
DENSITY-FUNCTIONAL-THEORY
CONFIGURATION-INTERACTION
ELECTRONIC-STRUCTURE
CHEMISTRY
TRANSFORMATION
OPTIMIZATION
MOLECULES
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