https://www.selleckchem.com/pr....oducts/lithocholic-a
A global hybrid extension of multiconfiguration pair-density functional theory (MC-PDFT) is developed. Using a linear decomposition of the electron-electron repulsion term, a fraction λ of the nonlocal exchange interaction, obtained from variational two-electron reduced-density matrix (v2RDM)-driven complete active-space self-consistent field (CASSCF) theory, is combined with its local counterpart, obtained from an on-top pair-density functional. The resulting scheme (called λ-MC-PDFT) inherits the benefits of MC-PDFT (e.g., it
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