Benchmarks for Electronically Excited States: A Comparison of Noniterative and Iterative Triples Corrections in Linear Response Coupled Cluster Methods: CCSDR(3) versus CC3

2009 ◽  
Vol 5 (3) ◽  
pp. 555-564 ◽  
Author(s):  
Stephan P. A. Sauer ◽  
Marko Schreiber ◽  
Mario R. Silva-Junior ◽  
Walter Thiel
Keyword(s):  
Excited States ◽  
Linear Response ◽  
Coupled Cluster ◽  
Electronically Excited States ◽  
Coupled Cluster Methods ◽  
Electronically Excited ◽  
Cluster Methods

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.

scholarly journals Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory

2017 ◽  
Vol 13 (11) ◽  
pp. 5572-5581 ◽  
Author(s):  
J. Coleman Howard ◽  
James C. Womack ◽  
Jacek Dziedzic ◽  
Chris-Kriton Skylaris ◽  
Benjamin P. Pritchard ◽  
...  
Keyword(s):  
Excited States ◽  
Equation Of Motion ◽  
Coupled Cluster ◽  
Electronically Excited States ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Dielectric Model ◽  
Electronically Excited

scholarly journals Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2

2010 ◽  
Vol 108 (3-4) ◽  
pp. 453-465 ◽  
Author(s):  
Mario R. Silva-Junior ◽  
Stephan P.A. Sauer ◽  
Marko Schreiber ◽  
Walter Thiel
Keyword(s):  
Excited States ◽  
Basis Set ◽  
Coupled Cluster ◽  
Electronically Excited States ◽  
Electronically Excited

scholarly journals Probing Molecular Chirality of Ground and Electronically Excited States in the UV-vis and X-ray Regimes: An EOM-CCSD Study

2021 ◽  
Author(s):  
Josefine Andersen ◽  
Kaushik D. Nanda ◽  
Anna I. Krylov ◽  
Sonia Coriani
Keyword(s):  
Excited States ◽  
Density Functional ◽  
Coupled Cluster ◽  
Spin Orbit Coupling ◽  
Cd Spectra ◽  
Functional Theory ◽  
Electronically Excited States ◽  
X Ray ◽  
Molecular Chirality ◽  
Electronically Excited

We present several strategies for computing electronic circular dichroism (CD) spectra across different frequency ranges at the equation-of-motion coupled-cluster singles and doubles level of theory. CD spectra of both ground and electronically excited states are discussed. For selected cases, the approach is compared with coupled-cluster linear response results as well as time-dependent density functional theory. The extension of the theory to include the effect of spin-orbit coupling is presented and illustrated by calculations of X-ray CD spectra at the L edge.

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