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Exact-Two-Component Multiconfiguration Pair-Density Functional Theory
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DOI：10.1021/acs.jctc.2c00062.png)
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摘要
En 中文
Molecules containing late-row elements exhibit large relativisticeffects. To account for both relativistic effects and electron correlation in acomputationally inexpensive way, we derived a formulation of multiconfigurationpair-density functional theory with the relativistic exact-two-component Hamiltonian(X2C-MC-PDFT). In this new method, relativistic effects are included duringvariational optimization of a reference wave function by exact-two-componentcomplete active-space self-consistent-field (X2C-CASSCF) theory, followed by anenergy evaluation using pair-density functional theory. Benchmark studies of excited-state and ground-statefine-structure splitting of atomic species show that X2C-MC-PDFT can significantly improve the X2C-CASSCF results by introducing additional state-specific electron correlation
Keyword:
2ND-ORDER PERTURBATION-THEORY
GRADIENT APPROXIMATION
OPEN-SHELL
CHEMISTRY
STATE
CHALLENGES
MOLECULES
SYSTEMS
期刊
IF:
5.5
论文数:
1.1W
被引数:
5.4W
机构
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A direct relativistic four-component multiconfiguration self-consistent-field method for molecules
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