The effect of the electronic structure method and basis set on the accuracy of the electric multipoles computed with the distributed multipole analysis (DMA)
Roberta Siqueira Soldaini Oliveira,
Marco Aurélio Souza Oliveira,
Itamar Borges
Abstract:Context An accurate description of the molecular charge density is crucial for investigating intraand inter-molecular properties. Among the different ways of describing and analyzing it, the widely used distributed multipole analysis (DMA) is an accurate method for decomposing the molecular charge density into atom-centered electric multipoles (monopole, dipole, quadrupole, and so on) that have a direct chemical interpretation. In this work, DMA was employed to decompose the molecular charge density of six che… Show more
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