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Linearized Pair-Density Functional Theory with Spin-Orbit Coupling
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DOI：10.1021/acs.jctc.5c01633.png)
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Abstract
En 中文
We include spin-orbit coupling (SOC) effects in linearized pair-density functional theory (L-PDFT), which is a multistate extension of multiconfiguration pair-density functional theory (MC-PDFT). Both 1-electron and 2-electron SOC integrals are computed using Breit-Pauli and Douglas-Kroll-Hess Hamiltonians in the atomic mean-field approximation. SO-L-PDFT removes the unphysical J-symmetry breaking observed in MC-PDFT. The accuracy of SO-L-PDFT is validated by calculations of zero-field splittings, fine-structure excitation energies, and low-energy excited-state spectra for a diverse group of atoms and molecules spanning the whole range of the periodic table, including atoms of groups 3, 11, and 13-17, the Ce3+ and U5+ ions, group 16 monohydrides, group 17 monoxides, lanthanide hexachlorides ( [ C e C l 6 ] 3 - , [ P r C l 6 ] 3 - , and [ N d C l 6 ] 3 - ), actinyl ions ( [ U O 2 ] + , [ N p O 2 ] 2 + ), and tricarbonatoactinyl complexes ( [ U O 2 ( C O 3 ) 3 ] 5 - , [ N p O 2 ( C O 3 ) 3 ] 4 - ). We also compare the results to new spin-orbit-inclusive calculations by single-state and multistate multireference perturbation theory.
Keywords:
2ND-ORDER PERTURBATION-THEORY
ANO BASIS-SETS
GRADIENT APPROXIMATION
ELECTRONIC-STRUCTURE
SPECTROSCOPY
CHEMISTRY
LIBRARY
DIMERS
STATES
ATOMS
Journal
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5.5
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5.4W