Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case study

2017 ◽  
Vol 38 (14) ◽  
pp. 1084-1092 ◽  
Author(s):  
Marika Savarese ◽  
Umberto Raucci ◽  
Ryoichi Fukuda ◽  
Carlo Adamo ◽  
Masahiro Ehara ◽  
...  
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Excited States ◽  
Potential Energy Surfaces ◽  
Transfer Reaction ◽  
Proton Transfer Reaction ◽  
Td Dft ◽  
Excited State Proton Transfer ◽  
Energy Surfaces

scholarly journals Beyond the Coulson–Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations

2019 ◽  
Vol 21 (39) ◽  
pp. 21761-21775 ◽  
Author(s):  
Diptarka Hait ◽  
Adam Rettig ◽  
Martin Head-Gordon
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Excited States ◽  
Potential Energy Surfaces ◽  
Single Bond ◽  
State Potential ◽  
Energy Surfaces ◽  
Single Bonds

HF/DFT orbitals spin-polarize when single bonds are stretched past the Coulson–Fischer point. We report unphysical features in the excited state potential energy surfaces predicted by CIS/TDDFT in this regime, and characterize their origin.

Intermolecular proton shuttling in excited state proton transfer reactions: insights from theory

2014 ◽  
Vol 16 (18) ◽  
pp. 8661-8666 ◽  
Author(s):  
Marika Savarese ◽  
Paolo A. Netti ◽  
Nadia Rega ◽  
Carlo Adamo ◽  
Ilaria Ciofini
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Transfer Reaction ◽  
Proton Transfer Reaction ◽  
Transfer Reactions ◽  
Td Dft ◽  
Excited State Proton Transfer ◽  
Proton Transfer Reactions ◽  
Proton Shuttling

The mechanism of intermolecular proton shuttling involved in a prototypical excited state proton transfer reaction is disclosed using DFT and TD-DFT.

Analytical Gradients for Core-Excited States in the Algebraic Diagrammatic Construction (ADC) Framework

2021 ◽  
Author(s):  
Iulia Emilia Brumboiu ◽  
Dirk R. Rehn ◽  
Andreas Dreuw ◽  
Young Min Rhee ◽  
Patrick Norman
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Formic Acid ◽  
Excited States ◽  
Potential Energy Surfaces ◽  
The Core ◽  
Energy Surfaces ◽  
Analytical Expressions ◽  
Analytical Gradients ◽  
Optimized Geometries

Here we present a derivation of the analytical expressions required to determine nuclear gradients for core-excited states at the core-valence separated algebraic diagrammatic construction (CVS-ADC) theory level. Analytical gradients up to and including the extended CVS-ADC(2)-x order have been derived and implemented into a Python module, adc_gradient. The gradients were used to determine core-excited state optimized geometries and relaxed potential energy surfaces for the water, formic acid, and benzne molecules. <br>

Analytical Gradients for Core-Excited States in the Algebraic Diagrammatic Construction (ADC) Framework

2021 ◽  
Author(s):  
Iulia Emilia Brumboiu ◽  
Dirk R. Rehn ◽  
Andreas Dreuw ◽  
Young Min Rhee ◽  
Patrick Norman
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Formic Acid ◽  
Excited States ◽  
Potential Energy Surfaces ◽  
The Core ◽  
Energy Surfaces ◽  
Analytical Expressions ◽  
Analytical Gradients ◽  
Optimized Geometries

Here we present a derivation of the analytical expressions required to determine nuclear gradients for core-excited states at the core-valence separated algebraic diagrammatic construction (CVS-ADC) theory level. Analytical gradients up to and including the extended CVS-ADC(2)-x order have been derived and implemented into a Python module, adc_gradient. The gradients were used to determine core-excited state optimized geometries and relaxed potential energy surfaces for the water, formic acid, and benzne molecules. <br>

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