Computational Evidence of Inversion of 1La and 1Lb-Derived Excited States in Naphthalene Excimer Formation from ab Initio Multireference Theory with Large Active Space: DMRG-CASPT2 Study

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Title
Computational Evidence of Inversion of 1La and 1Lb-Derived Excited States in Naphthalene Excimer Formation from ab Initio Multireference Theory with Large Active Space: DMRG-CASPT2 Study
Authors
Keywords
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Journal
Journal of Chemical Theory and Computation
Volume 12, Issue 5, Pages 2366-2372
Publisher
American Chemical Society (ACS)
Online
2016-04-16
DOI
10.1021/acs.jctc.6b00210

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