Active Space Dependence in Multiconfiguration Pair-Density Functional Theory

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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 H2 and N2 molecules. 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.

Original languageEnglish (US)
Pages (from-to)660-669
Number of pages10
JournalJournal of Chemical Theory and Computation
Issue number2
StatePublished - Feb 13 2018

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© 2018 American Chemical Society.


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