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- W4225090597 abstract "As the relativistic corrections become stronger for late-row elements, the fully perturbative treatment of spin-orbit coupling and dynamic correlation may become inadequate for accurate descriptions of chemical properties. In this work, we introduce a determinant-based Kramers-unrestricted exact-two-component multireference second-order perturbation (X2C-MRPT2) method which variationally includes relativistic corrections with a perturbative dynamic correlation. The restricted active space partitioning scheme is employed to provide an adjustable correlation space for the second-order perturbation treatment. The multistate perturbation theory is also developed to improve the descriptions of ground and excited states. Benchmark studies of atomic fine-structure splittings and spectroscopic constants of molecular monohydrides using X2C-MRPT2 are compared to the other perturbative and variational approaches. The results suggest that X2C-MRPT2 is a highly accurate alternative to the fully variational multireference configuration interaction method at only a small fraction of the computational cost." @default.
- W4225090597 created "2022-04-30" @default.
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- W4225090597 date "2022-04-28" @default.
- W4225090597 modified "2023-10-03" @default.
- W4225090597 title "Exact-Two-Component Relativistic Multireference Second-Order Perturbation Theory" @default.
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- W4225090597 doi "https://doi.org/10.1021/acs.jctc.2c00171" @default.
- W4225090597 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35481362" @default.
- W4225090597 hasPublicationYear "2022" @default.
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