Separated-pair approximation and separated-pair pair-density functional theory

Chemical Science
Samuel O OdohLaura Gagliardi

Abstract

Multi-configuration pair-density functional theory (MC-PDFT) has proved to be a powerful way to combine the capabilities of multi-configuration self-consistent-field theory to represent the an electronic wave function with a highly efficient way to include dynamic correlation energy by density functional theory. All applications reported previously involved complete active space self-consistent-field (CASSCF) theory for the reference wave function. For treating large systems efficiently, it is necessary to ask whether good accuracy is retained when using less complete configuration interaction spaces. To answer this question, we present here calculations employing MC-PDFT with the separated pair (SP) approximation, which is a special case (defined in this article) of generalized active space self-consistent-field (GASSCF) theory in which no more than two orbitals are included in any GAS subspace and in which inter-subspace excitations are excluded. This special case of MC-PDFT will be called SP-PDFT. In SP-PDFT, the electronic kinetic energy and the classical Coulomb energy, the electronic density and its gradient, and the on-top pair density and its gradient are obtained from an SP approximation wave function; the electronic e...Continue Reading

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Citations

Jan 21, 2019·The Journal of Chemical Physics·D FöldváriÁ Szabados
Oct 9, 2019·The Journal of Chemical Physics·Olajumoke AdeyigaSamuel O Odoh
Apr 4, 2020·The Journal of Chemical Physics·Shuhang J LiDonald G Truhlar
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Apr 22, 2021·Annual Review of Physical Chemistry·Prachi SharmaLaura Gagliardi
Jun 3, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Meagan S OakleyDonald G Truhlar
Jun 9, 2016·Journal of Chemical Theory and Computation·Dongxia MaLaura Gagliardi
Dec 20, 2016·Journal of Chemical Theory and Computation·Chen ZhouWei Wu
Dec 7, 2017·Journal of Chemical Theory and Computation·Andrew M SandLaura Gagliardi
Dec 22, 2016·Accounts of Chemical Research·Laura GagliardiJunwei Lucas Bao
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Sep 29, 2021·The Journal of Physical Chemistry. a·Martín A Mosquera
Dec 14, 2021·Journal of Chemical Theory and Computation·Oskar WeserGiovanni Li Manni

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Software Mentioned

CASPT2
GASSCF
M06
CAS
CASSCF
PDFT
Gaussian
GAS
KS
MC

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