Transition strengths and first-order properties of excited states from local coupled cluster CC2 response theory with density fitting

2007 ◽  
Vol 127 (6) ◽  
pp. 064107 ◽  
Author(s):  
Danylo Kats ◽  
Tatiana Korona ◽  
Martin Schütz
Keyword(s):  
Excited States ◽  
Coupled Cluster ◽  
Response Theory ◽  
First Order ◽  
Density Fitting

First-order derivative couplings between excited states from adiabatic TDDFT response theory

2015 ◽  
Vol 142 (6) ◽  
pp. 064114 ◽  
Author(s):  
Qi Ou ◽  
Gregory D. Bellchambers ◽  
Filipp Furche ◽  
Joseph E. Subotnik
Keyword(s):  
Excited States ◽  
Order Derivative ◽  
Response Theory ◽  
First Order

Excited states with internally contracted multireference coupled-cluster linear response theory

2014 ◽  
Vol 140 (13) ◽  
pp. 134108 ◽  
Author(s):  
Pradipta Kumar Samanta ◽  
Debashis Mukherjee ◽  
Matthias Hanauer ◽  
Andreas Köhn
Keyword(s):  
Excited States ◽  
Linear Response ◽  
Linear Response Theory ◽  
Coupled Cluster ◽  
Response Theory

scholarly journals Theoretical Electronic and Rovibrational Studies for Anions of Interest to the DIBs

2013 ◽  
Vol 9 (S297) ◽  
pp. 344-348 ◽  
Author(s):  
R. C. Fortenberry
Keyword(s):  
Excited State ◽  
Excited States ◽  
State Of The Art ◽  
Spectroscopic Constants ◽  
Coupled Cluster ◽  
Electronic Excitations ◽  
Electronically Excited States ◽  
Coupled Cluster Theory ◽  
Electronically Excited ◽  
Enolate Anion

AbstractThe dipole-bound excited state of the methylene nitrile anion (CH2CN−) has been suggested as a candidate carrier for a diffuse interstellar band (DIB) at 803.8 nm. Its corresponding radical has been detected in the interstellar medium (ISM), making the existence for the anion possible. This work applies state-of-the-art ab initio methods such as coupled cluster theory to reproduce accurately the electronic excitations for CH2CN− and the similar methylene enolate anion, CH2CHO−. This same approach has been employed to indicate that 19 other anions may possess electronically excited states, five of which are valence in nature. Concurrently, in order to assist in the detection of these anions in the ISM, work has also been directed towards predicting vibrational frequencies and spectroscopic constants for these anions through the use of quartic force fields (QFFs). Theoretical rovibrational work on anions has thus far included studies of CH2CN−, C3H−, and is currently ongoing for similar systems.

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