Computational Evidence of Inversion of 1 L a and 1 L b -Derived Excited States in Naphthalene Excimer Formation from ab Initio Multireference Theory with Large Active Space: DMRG-CASPT2 Study
Shirai, Soichi, Kurashige, Yuki, Yanai, TakeshiLanguage:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/acs.jctc.6b00210
Date:
April, 2016
File:
PDF, 1.25 MB
english, 2016