Correction to âMulticonfiguration Pair-Density Functional Theory

Correction to Multiconfiguration Pair-Density Functional Theory: A

DOI: 10.1021/acs.jctc.5b01153. Publication Date (Web): December 15, 2015. Copyright Â© 2015 American Chemical Society. Cite this:J. Chem. Theory Comput.


Dec 15, 2015 - Laura Gagliardi , Donald G. Truhlar , Giovanni Li Manni , Rebecca K. Carlson , Chad E. Hoyer , and Junwei Lucas Bao. Accounts of Chemical ...


Theory Comput.2016121456 ... to Tables S1, S2, S4, S6, and S7 of the original Supporting Information (PDF). pdf. ct5b01153_si_001.pdf (503.75 kb) ...

Multiconfiguration Pair-Density Functional Theory - Journal of

Jul 21, 2014 - The method presented has a computational cost and scaling similar to MCSCF, but a quantitative accuracy, even with the present first approximations to the new types of density functionals, that is comparable to much more expensive mult

Multiconfiguration Pair-Density Functional Theory and Complete

Nov 14, 2017 - In this work, we consider both CASSCF and SP, each of which is a special case of multiconfiguration self-consistent-field (MCSCF) theory. ..... 1Î´3 3Ï1 2Ï*2, while some theoretical(71-73) studies show that the ground state is 5Î£+ c

Multiconfiguration Pair-Density Functional Theory ... - ACS Publications

Oct 30, 2017 - â Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, 207. Pleasant Street SE ...


We investigate the performance of multiconfiguration pair-density functional theory (MC-PDFT) and complete active space second-order perturbation theory for ...


Nov 14, 2017 - ... moderate, and extended) to define the active spaces, and we consider both the complete active space (CAS) and the separated-pair (SP) schemes to specify the configurations included for a given active space. We found that the modera

Multiconfiguration Pair-Density Functional Theory Outperforms Kohn

Jul 9, 2015 - The correct description of charge transfer in ground and excited states is very important for molecular interactions, photochemistry, electrochemistry, and charge transport, but it is very challenging for KohnâSham (KS) density functi

Multiconfiguration Pair-Density Functional Theory ... - ACS Publications

Jan 21, 2016 - Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, 207 Pleasant. Street SE ...

Correction to âMulticonfiguration Pair-Density Functional Theory

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Correction to âMulticonfiguration Pair-Density Functional Theory