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Evaluation of the Linear and Second-Order NLO Properties of Molecular Crystals within the Local Field Theory: Electron Correlation Effects, Choice of XC Functional, ZPVA Contributions, and Impact of the Geometry in the Case of 2-Methyl-4-nitroaniline
Seidler, Tomasz, Stadnicka, Katarzyna, Champagne, BenoîtVolume:
10
Language:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/ct5001654
Date:
May, 2014
File:
PDF, 1.26 MB
english, 2014