Active Space Dependence in Multiconfiguration Pair-Density Functional Theory

Journal of Chemical Theory and Computation
Prachi SharmaLaura Gagliardi

Abstract

In multiconfiguration pair-density functional theory (MC-PDFT), multiconfiguration self-consistent-field calculations and on-top density functionals are combined to describe both static and dynamic correlation. Here, we investigate how the MC-PDFT total energy and its components depend on the active space choice in the case of the H2and N2molecules. The active space dependence of the on-top pair density, the total density, the ratio of on-top pair density to half the square of the electron density, and the satisfaction of the virial theorem are also explored. We find that the density and on-top pair density do not change significantly with changes in the active space. However, the on-top ratio does change significantly with respect to active space change, and this affects the on-top energy. This study provides a foundation for designing on-top density functionals and automatizing the active space choice in MC-PDFT.

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Citations

Oct 9, 2019·The Journal of Chemical Physics·Olajumoke AdeyigaSamuel O Odoh
Jan 23, 2021·The Journal of Chemical Physics·Michał HapkaKatarzyna Pernal
Apr 22, 2021·Annual Review of Physical Chemistry·Prachi SharmaLaura Gagliardi
Sep 12, 2019·Journal of Chemical Theory and Computation·Ignacio Fdez GalvánRoland Lindh
Jul 26, 2018·Chemical Reviews·Soumen GhoshDonald G Truhlar
Dec 13, 2018·The Journal of Physical Chemistry Letters·Prachi SharmaLaura Gagliardi
Oct 9, 2018·Journal of the American Chemical Society·Brandon E HainesDjamaladdin G Musaev
Dec 18, 2018·Journal of Chemical Theory and Computation·Mohammad Mostafanejad, A Eugene DePrince
Feb 5, 2019·The Journal of Physical Chemistry Letters·Jie J BaoDonald G Truhlar
Oct 23, 2021·The Journal of Physical Chemistry. a·Juan Soto, Manuel Algarra
Dec 30, 2021·Journal of Chemical Theory and Computation·Aleksandra LeszczykKatharina Boguslawski

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