On the performance of DFT/MRCI-R and MR-MP2 in spin–orbit coupling calculations on diatomics and polyatomic organic molecules
Author:
Affiliation:
1. Institute of Theoretical and Computational Chemistry, Heinrich-Heine-University Düsseldorf, Düsseldorf, Germany
Funder
Deutsche Forschungsgemeinschaft
Publisher
Informa UK Limited
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics
Link
https://www.tandfonline.com/doi/pdf/10.1080/00268976.2016.1201600
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5. Intersystem crossing driven by vibronic spin–orbit coupling: a case study on psoralen
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