Minimal set of molecule-adapted atomic orbitals from maximum overlap criterion

Bibliographic description

punktacja MEiN [2013 A]: 25

title:	Minimal set of molecule-adapted atomic orbitals from maximum overlap criterion
author:	Szczepanik Dariusz , Mrozek Janusz
journal title:	Journal of Mathematical Chemistry
volume:	51
issue:	10
date of publication :	2013
pages:	2687-2698
ISSN:	0259-9791
eISSN:	1572-8897
DOI:	10.1007/s10910-013-0230-z
URL:	https://link.springer.com/content/pdf/10.1007%2Fs10910-013-0230-z.pdf
date accessed:	2019-02-11
language:	English
journal language:	English
abstract in English:	The criterion of maximum overlap with the canonical free-atom orbitals is used to construct a minimal set of molecule-intrinsic orthogonal atomic orbitals that resemble the most their promolecular origins. Partial atomic charges derived from population analysis within representation of such molecule-adopted atomic orbitals are examined on example of first-row hydrides and compared with charges from other methods. The maximum overlap criterion is also utilized to approximate the exact free-atom orbitals obtained from ab initio calculations in any arbitrary basis set and the influence of the resulting fitted canonical atomic orbitals on properties of molecule- adopted atomic orbitals is briefly discussed.
keywords in English:	minimal basis set, atomic orbitals, maximum overlap criterion, partial atomic charges, molecule-intrinsic orbitals
departmental parameterization:	25
affiliation:	Wydział Chemii : Zakład Metod Obliczeniowych Chemii, Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego
type:	journal article
subtype:	academic paper