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

Published 2014 View Full Article

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Title
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
Authors
Keywords
-
Journal
Journal of Chemical Theory and Computation
Volume 10, Issue 5, Pages 2114-2124
Publisher
American Chemical Society (ACS)
Online
2014-04-02
DOI
10.1021/ct5001654

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