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arXiv · 1902.05840

Diagnosis of two evaluation paths to density-based descriptors of molecular electronic transitions

Gabriel Breuil·Kaltrina Shehu·Elise Lognon·Sylvain Pitié·Benjamin Lasorne·Thibaud Etienne
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Abstract

In this paper we discuss the reliability of two computational methods (numerical integration on Cartesian grids, and population analysis) used for evaluating scalar quantities related to the nature of electronic transitions. These descriptors are integrals of charge density functions built from the detachment and attachment density matrices projected in the Euclidean space using a finite basis of orbitals. While the numerical integration on Cartesian grids is easily considered to be converged for medium-sized density grids, the population analysis approximation to the numerical integration values is diagnosed using eight diagnostic tests performed on fifty-nine molecules with a combination of fifteen Gaussian basis sets and six exchange-correlation functionals.

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Gabriel Breuil, Kaltrina Shehu, Elise Lognon, Sylvain Pitié, Benjamin Lasorne, Thibaud Etienne. 2019-02-15. Diagnosis of two evaluation paths to density-based descriptors of molecular electronic transitions. https://doi.org/10.1016/bs.aiq.2019.04.004

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