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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 28(21), p. 15380-15391, 2019

DOI: 10.1039/c9cp02662b

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Partition of optical properties into orbital contributions

Journal article published in 2019 by Sebastian P. Sitkiewicz ORCID, Mauricio Rodríguez-Mayorga ORCID, Josep M. Luis ORCID, Eduard Matito ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

A new tool to analyze the response property through the partition of nonlinear optical properties in terms of orbital contributions (PNOC), valuable in the assessment of the electronic structure methods in the NLOPs computations, is presented.