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

2020 ◽  
Vol 139 (2) ◽  
Author(s):  
Davide Presti ◽  
Jan Kadlec ◽  
Donald G. Truhlar ◽  
Laura Gagliardi
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Electronic Excitation ◽  
Bond Energies ◽  
Excitation Energies ◽  
Functional Theory ◽  
Pair Density ◽  
Exchange And Correlation

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.

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
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