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Ground and Excited States of Retinal Schiff Base Chromophores by Multiconfigurational Perturbation Theory

We have studied the wavelength dependence of retinal Schiff base absorbencies on the protonation state of the chromophore at the multiconfigurational level of theory using second order perturbation theory (CASPT2) within an atomic natural orbital basis set on MP2 optimized geometries. Quantitative a...

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Main Authors: Sekharan, Sivakumar, Weingart, Oliver, Buss, Volker
Format: Artigo
Jezik:Inglês
Izdano: Biophysical Society 2006
Teme:
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC1479055/
https://ncbi.nlm.nih.gov/pubmed/16648170
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1529/biophysj.106.087122
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