Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation

Density Functional ◽

Electronic Excitation ◽

Functional Theory ◽

Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies

Theoretical Chemistry Accounts ◽

10.1007/s00214-019-2539-6 ◽

2020 ◽

Vol 139 (2) ◽

Cited By ~ 2

Author(s):

Davide Presti ◽

Jan Kadlec ◽

Donald G. Truhlar ◽

Laura Gagliardi

Keyword(s):

Density Functional ◽

Electronic Excitation ◽

Bond Energies ◽

Excitation Energies ◽

Functional Theory ◽

Pair Density ◽

Exchange And Correlation

Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states

10.1063/5.0039258 ◽

2021 ◽

Vol 154 (7) ◽

pp. 074108

Author(s):

Thais R. Scott ◽

Meagan S. Oakley ◽

Matthew R. Hermes ◽

Andrew M. Sand ◽

Roland Lindh ◽

...

Keyword(s):

Excited States ◽

Density Functional ◽

Geometry Optimization ◽

Functional Theory ◽

Pair Density ◽

Density Fitting

Localized Active Space Pair-Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00067 ◽

2021 ◽

Author(s):

Riddhish Pandharkar ◽

Matthew R. Hermes ◽

Christopher J. Cramer ◽

Donald G. Truhlar ◽

Laura Gagliardi

Keyword(s):

Density Functional ◽

Functional Theory ◽

Active Space ◽

Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00208 ◽

2021 ◽

Author(s):

Chen Zhou ◽

Dihua Wu ◽

Laura Gagliardi ◽

Donald G. Truhlar

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Zeeman Effect ◽

Functional Theory ◽

Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density

10.1063/1.5082638 ◽

2019 ◽

Vol 150 (8) ◽

pp. 084103 ◽

Cited By ~ 17

Author(s):

Anthony Ferté ◽

Emmanuel Giner ◽

Julien Toulouse

Keyword(s):

Short Range ◽

Density Functional ◽

Short Range Correlation ◽

Functional Theory ◽

Pair Density ◽

Range Correlation

Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c01048 ◽

2022 ◽

Author(s):

Paul B. Calio ◽

Donald G. Truhlar ◽

Laura Gagliardi

Keyword(s):

Molecular Dynamics ◽

Density Functional ◽

Functional Theory ◽

Pair Density ◽

Nonadiabatic Molecular Dynamics

Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN

Physical Chemistry Chemical Physics ◽

10.1039/c7cp05156e ◽

2017 ◽

Vol 19 (44) ◽

pp. 30089-30096 ◽

Cited By ~ 4

Author(s):

Jie J. Bao ◽

Laura Gagliardi ◽

Donald G. Truhlar

Keyword(s):

Excited State ◽

Excited States ◽

Density Functional ◽

Excitation Energies ◽

Functional Theory ◽

MC-PDFT is more accurate than CR-EOM-CCSD(T) or TDDFT when averaged over the first four adiabatic excitation energies of CN.

Erratum: “Modeling the Pauli potential in the pair density functional theory” [J. Chem. Phys. 129, 204108 (2008)]

10.1063/1.3342063 ◽

2010 ◽

Vol 132 (10) ◽

pp. 109902

Author(s):

C. Amovilli ◽

Á. Nagy

Keyword(s):

Density Functional ◽

Chem Phys ◽

Functional Theory ◽

Pauli Potential ◽

State-interaction pair-density functional theory

10.1063/1.5036727 ◽

2018 ◽

Vol 149 (2) ◽

pp. 024106 ◽

Cited By ~ 9

Author(s):

Andrew M. Sand ◽

Chad E. Hoyer ◽

Donald G. Truhlar ◽

Laura Gagliardi

Keyword(s):

Density Functional ◽

State Interaction ◽

Functional Theory ◽

The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State - Progress in Theoretical Chemistry and Physics ◽

Pair Density Functional Theory

10.1007/978-94-017-0409-0_7 ◽

2003 ◽

pp. 79-87 ◽

Cited By ~ 7

Author(s):

Á Nagy

Keyword(s):

Density Functional ◽

Functional Theory ◽