Journal of chemical theory and computation
Linearized Pair-Density Functional Theory with Spin-Orbit Coupling.
Bhavnesh Jangid, Matthew R Hennefarth, Matthew R Hermes, Donald G Truhlar, Laura Gagliardi
Published: 202610.1021/acs.jctc.5c01633
Abstract
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 compu…
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