scholarly journals Multicomponent heat-bath configuration interaction with the perturbative correction for the calculation of protonic excited states

2021 ◽  
Vol 155 (23) ◽  
pp. 234107
Author(s):  
Naresh Alaal ◽  
Kurt R. Brorsen
Keyword(s):  
Excited States ◽  
Configuration Interaction ◽  
Heat Bath ◽  
Perturbative Correction

scholarly journals Excited States of Methylene, Polyenes, and Ozone from Heat-Bath Configuration Interaction

2018 ◽  
Vol 122 (10) ◽  
pp. 2714-2722 ◽  
Author(s):  
Alan D. Chien ◽  
Adam A. Holmes ◽  
Matthew Otten ◽  
C. J. Umrigar ◽  
Sandeep Sharma ◽  
...  
Keyword(s):  
Excited States ◽  
Configuration Interaction ◽  
Heat Bath

scholarly journals Excited states using semistochastic heat-bath configuration interaction

2017 ◽  
Vol 147 (16) ◽  
pp. 164111 ◽  
Author(s):  
Adam A. Holmes ◽  
C. J. Umrigar ◽  
Sandeep Sharma
Keyword(s):  
Excited States ◽  
Configuration Interaction ◽  
Heat Bath

The Importance of Photodissociative Trichloromethanol for Atmospheric Chemistry

2003 ◽  
Vol 68 (12) ◽  
pp. 2297-2308 ◽  
Author(s):  
Max Mühlhäuser ◽  
Melanie Schnell ◽  
Sigrid D. Peyerimhoff
Keyword(s):  
Energy Range ◽  
Excited States ◽  
Atmospheric Chemistry ◽  
Configuration Interaction ◽  
Configuration Interaction Calculations

Multireference configuration interaction calculations are carried out for ground and excited states of trichloromethanol to investigate two important photofragmentation processes relevant to atmospheric chemistry. For CCl3OH five low-lying excited states in the energy range between 6.1 and 7.1 eV are found to be highly repulsive for C-Cl elongation leading to Cl2COH (X2A') and Cl (X2P). Photodissociation along C-O cleavage resulting in Cl3C (X2A') and OH (X2Π) has to overcome a barrier of about 0.8 eV (13A'', 11A'') and 1.2 eV (13A') because the low-lying excited states 11A'', 13A' and 13A'' become repulsive only after elongating the C-O bond by about 0.3 Å.

scholarly journals Vibrational heat-bath configuration interaction

2021 ◽  
Vol 154 (7) ◽  
pp. 074104
Author(s):  
Jonathan H. Fetherolf ◽  
Timothy C. Berkelbach
Keyword(s):  
Configuration Interaction ◽  
Heat Bath

Modification of HAM/3 excitation energies for ΠΠ* transitions of linear molecules

1980 ◽  
Vol 58 (16) ◽  
pp. 1687-1690 ◽  
Author(s):  
Delano P. Chong
Keyword(s):  
Excitation Energy ◽  
Explicit Expression ◽  
Excited States ◽  
Configuration Interaction ◽  
Excitation Energies ◽  
Carbon Suboxide ◽  
Numerical Examples ◽  
Energy Correction ◽  
Linear Molecules ◽  
Configuration Interaction Calculations

The excitation energies calculated by the HAM/3 procedure for ΠΠ* transitions in linear molecules can be internally inconsistent by as much as ± 0.6 eV. In the recent study by Åsbrink etal., the problem was avoided by adopting Recknagel's expressions and requiring the proper average ΠΠ* excitation energy. In this paper, we trace the small inconsistency back to its origin in HAM/3 theory and derive the analytical expression for the energy correction as well as Recknagel's formulas. Numerical examples studied include all seven linear molecules investigated by Åsbrink etal. The explicit expression for the correction enables us to perform meaningful configuration-interaction calculations on the excited states, as illustrated by the carbon suboxide molecule.

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