scholarly journals Mapping the Excited State Potential Energy Surface of a Retinal Chromophore Model with Multireference and Equation-of-Motion Coupled-Cluster Methods

2013 ◽  
Vol 9 (10) ◽  
pp. 4495-4506 ◽  
Author(s):  
Samer Gozem ◽  
Federico Melaccio ◽  
Roland Lindh ◽  
Anna I. Krylov ◽  
Alexander A. Granovsky ◽  
...  
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Equation Of Motion ◽  
Coupled Cluster ◽  
Coupled Cluster Methods ◽  
State Potential ◽  
Retinal Chromophore ◽  
Cluster Methods

scholarly journals Can Popular DFT Approximations and Truncated Coupled Cluster Theory Describe the Potential Energy Surface of the Beryllium Dimer?

2018 ◽  
Vol 71 (10) ◽  
pp. 804 ◽  
Author(s):  
Amir Karton ◽  
Laura K. McKemmish
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Density Functional ◽  
Energy Surface ◽  
Basis Set ◽  
Coupled Cluster ◽  
Good Representation ◽  
Coupled Cluster Methods ◽  
Cluster Methods ◽  
Beryllium Dimer

The potential energy surface (PES) of the ground state of the beryllium dimer poses a significant challenge for high-level ab initio electronic structure methods. Here, we present a systematic study of basis set effects over the entire PES of Be2 calculated at the full configuration interaction (FCI) level. The reference PES is calculated at the valence FCI/cc-pV{5,6}Z level of theory. We find that the FCI/cc-pV{T,Q}Z basis set extrapolation reproduces the shape of the FCI/cc-pV{5,6}Z PES as well as the binding energy and vibrational transition frequencies to within ~10 cm−1. We also use the FCI/cc-pV{5,6}Z PES to evaluate the performance of truncated coupled cluster methods (CCSD, CCSD(T), CCSDT, and CCSDT(Q)) and contemporary density functional theory methods (DFT) methods for the entire PES of Be2. Of the truncated coupled cluster methods, CCSDT(Q)/cc-pV{5,6}Z provides a good representation of the FCI/cc-pV{5,6}Z PES. The GGA functionals, as well as the HGGA and HMGGA functionals with low percentages of exact exchange tend to severely overbind the Be2 dimer, whereas BH&HLYP and M06-HF tend to underbind it. Range-separated DFT functionals tend to underbind the dimer. Double-hybrid DFT functionals show surprisingly good performance, with DSD-PBEP86 being the best performer. Møller–Plesset perturbation theory converges smoothly up to fourth order; however, fifth-order corrections have practically no effect on the PES.

Characterizing a nonclassical carbene with coupled cluster methods: cyclobutylidene

2016 ◽  
Vol 18 (35) ◽  
pp. 24560-24568 ◽  
Author(s):  
Xiao Wang ◽  
Jay Agarwal ◽  
Henry F. Schaefer III
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Coupled Cluster ◽  
Reaction Paths ◽  
Coupled Cluster Methods ◽  
Kinetic Rates ◽  
Reaction Barriers ◽  
Cluster Methods

Cyclobutylidene is a nonclassical compound that undergoes rapid rearrangement. Three reaction paths on the lowest potential energy surface are examined with theory; reaction barriers and kinetic rates are reported, among other analyses.

scholarly journals Ultrafast Evolution of the Excited-State Potential Energy Surface ofTiO2Single Crystals Induced by Carrier Cooling

2013 ◽  
Vol 110 (6) ◽  
Author(s):  
Elisabeth M. Bothschafter ◽  
Alexander Paarmann ◽  
Eeuwe S. Zijlstra ◽  
Nicholas Karpowicz ◽  
Martin E. Garcia ◽  
...  
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
State Potential

scholarly journals Mapping the Excited-State Potential Energy Surface of a Photomolecular Motor

2018 ◽  
Vol 130 (21) ◽  
pp. 6311-6315 ◽  
Author(s):  
Christopher R. Hall ◽  
Wesley R. Browne ◽  
Ben L. Feringa ◽  
Stephen R. Meech
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
State Potential

Dramatic changes in the excited-state behaviour of the green fluorescent protein chromophore by a strong π-donating group through significantly lowering the excited-state potential energy surface with photoinduced intramolecular charge transfer

2020 ◽  
Vol 22 (4) ◽  
pp. 2424-2428
Author(s):  
Yi-Hui Chen ◽  
Robert Sung ◽  
Kuangsen Sung
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Green Fluorescent Protein ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Fluorescent Protein ◽  
Intramolecular Charge Transfer ◽  
State Potential ◽  
Green Fluorescent

A strong π-donating group like p-NMe2 significantly lowers the S1 excited-state potential energy surface of green fluorescent protein chromophore by photoinduced intramolecular charge transfer, dramatically changing its excited-state behavior.

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