Multireference Ab Initio Density Matrix Renormalization...

Journal of Chemical Theory and Computation 2013 / 10 Vol. 9; Iss. 10

Multireference Ab Initio Density Matrix Renormalization Group (DMRG)-CASSCF and DMRG-CASPT2 Study on the Photochromic Ring Opening of Spiropyran

Liu, Fengyi, Kurashige, Yuki, Yanai, Takeshi, Morokuma, Keiji
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Volume:
9
Language:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/ct400707k
Date:
October, 2013
File:
PDF, 2.50 MB
english, 2013
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