Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 146, Issue 3, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4973709
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Funding
- National Science Foundation [CHE14-64536]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1464536] Funding Source: National Science Foundation
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The recently developed multiconfiguration pair-density functional theory (MC-PDFT) combines multiconfiguration wave function theory with a density functional that depends on the on-top pair density of an electronic system. In an MC-PDFT calculation, there are two steps: a conventional multiconfiguration self-consistent-field (MCSCF) calculation and a post-MCSCF evaluation of the energy with an on-top density functional. In this work, we present the details of the MC-PDFT algorithm that avoids steeply scaling steps that are present in other post-self-consistent-field multireference calculations of dynamic correlation energy. We demonstrate the favorable scaling by considering systems of H-2 molecules with active spaces of several different sizes. We then apply the MC-PDFT method to calculate the heterolytic dissociation enthalpy of ferrocene. We find that MC-PDFT yields results that are at least as accurate as complete active space second-order perturbation theory and are more stable with respect to basis set, but at a fraction of the cost in both time and memory. Published by AIP Publishing.
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