Unified Implementation of Relativistic Wave Function Methods: 4C-iCIPT2 as a Showcase.
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DOI: 10.1021/acs.jctc.4c00967
Abstract: In parallel to the unified construction of relativistic Hamiltonians based solely on physical arguments (J. Chem. Phys. 2024, 160, 084111), a unified implementation of relativistic wave function methods is achieved here via programming techniques (e.g.,… read more here.
Keywords: implementation relativistic; unified implementation; function methods; relativistic wave ... See more keywords