State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed Valence Compound

2019 ◽  
Vol 123 (10) ◽  
pp. 2100-2106 ◽  
Author(s):  
Sijia S. Dong ◽  
Kevin Benchen Huang ◽  
Laura Gagliardi ◽  
Donald G. Truhlar
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Mixed Valence ◽  
State Interaction ◽  
Functional Theory ◽  
Pair Density ◽  
Mixed Valence Compound

State-interaction pair-density functional theory

2018 ◽  
Vol 149 (2) ◽  
pp. 024106 ◽  
Author(s):  
Andrew M. Sand ◽  
Chad E. Hoyer ◽  
Donald G. Truhlar ◽  
Laura Gagliardi
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
State Interaction ◽  
Functional Theory ◽  
Pair Density

State-interaction pair density functional theory for locally avoided crossings of potential energy surfaces in methylamine

2019 ◽  
Vol 21 (25) ◽  
pp. 13486-13493 ◽  
Author(s):  
Chen Zhou ◽  
Laura Gagliardi ◽  
Donald G. Truhlar
Keyword(s):  
Density Functional Theory ◽  
Potential Energy Surfaces ◽  
Density Functional ◽  
State Interaction ◽  
Conical Intersections ◽  
Functional Theory ◽  
Strong State ◽  
Pair Density ◽  
Avoided Crossings ◽  
Energy Surfaces

State-interaction pair-density functional theory agrees well with extended MS-CASPT2 in regions of strong state coupling near conical intersections.

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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