Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals

2019 ◽  
Vol 123 (45) ◽  
pp. 9809-9817
Author(s):  
Andrew M. Sand ◽  
Katherine M. Kidder ◽  
Donald G. Truhlar ◽  
Laura Gagliardi
Keyword(s):  
Density Functional Theory ◽  
Chemical Reaction ◽  
Density Functional ◽  
Functional Theory ◽  
Reaction Barrier ◽  
Barrier Heights ◽  
Pair Density

Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics

2014 ◽  
Vol 11 (1) ◽  
pp. 82-90 ◽  
Author(s):  
Rebecca K. Carlson ◽  
Giovanni Li Manni ◽  
Andrew L. Sonnenberger ◽  
Donald G. Truhlar ◽  
Laura Gagliardi
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Main Group ◽  
Functional Theory ◽  
Barrier Heights ◽  
Pair Density

scholarly journals Correction to Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics

2015 ◽  
Vol 12 (1) ◽  
pp. 457-457 ◽  
Author(s):  
Rebecca K. Carlson ◽  
Giovanni Li Manni ◽  
Andrew L. Sonnenberger ◽  
Donald G. Truhlar ◽  
Laura Gagliardi
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Main Group ◽  
Functional Theory ◽  
Barrier Heights ◽  
Pair Density

Localized Active Space Pair-Density Functional Theory

2021 ◽  
Author(s):  
Riddhish Pandharkar ◽  
Matthew R. Hermes ◽  
Christopher J. Cramer ◽  
Donald G. Truhlar ◽  
Laura Gagliardi
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Active Space ◽  
Pair Density

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

2017 ◽  
Vol 19 (44) ◽  
pp. 30089-30096 ◽  
Author(s):  
Jie J. Bao ◽  
Laura Gagliardi ◽  
Donald G. Truhlar
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Excited States ◽  
Density Functional ◽  
Excitation Energies ◽  
Functional Theory ◽  
Pair Density

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

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