.png){kind=icon}
Return
Exact-Two-Component Multiconfiguration Pair-Density Functional Theory
.png){kind=icon}
PRE
AI
DOI：10.1021/acs.jctc.2c00062.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
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
Keywords:
2ND-ORDER PERTURBATION-THEORY
GRADIENT APPROXIMATION
OPEN-SHELL
CHEMISTRY
STATE
CHALLENGES
MOLECULES
SYSTEMS
Journal
IF:
5.5
Papers:
1.1W
Citations:
5.4W
Organization
Cited Papers
.png){kind=icon}
ShareSaveShareSave
ShareSaveA direct relativistic four-component multiconfiguration self-consistent-field method for molecules
PREAI
ShareSaveShareSaveShareSave
View more