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

doi:10.1007/s10910-013-0230-z

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

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

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dc.contributor.author	Szczepanik, Dariusz [SAP13905494]	pl
dc.contributor.author	Mrozek, Janusz [SAP11005372]	pl
dc.date.accessioned	2015-02-17T18:25:19Z
dc.date.available	2015-02-17T18:25:19Z
dc.date.issued	2013	pl
dc.identifier.issn	0259-9791	pl
dc.identifier.uri	http://ruj.uj.edu.pl/xmlui/handle/item/3150
dc.language	eng	pl
dc.rights	Udzielam licencji. Uznanie autorstwa 4.0 Międzynarodowa	*
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/legalcode.pl	*
dc.title	Minimal set of molecule-adapted atomic orbitals from maximum overlap criterion	pl
dc.type	JournalArticle	pl
dc.description.physical	2687-2698	pl
dc.identifier.weblink	https://link.springer.com/content/pdf/10.1007%2Fs10910-013-0230-z.pdf	pl
dc.abstract.en	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.	pl
dc.subject.en	minimal basis set	pl
dc.subject.en	atomic orbitals	pl
dc.subject.en	maximum overlap criterion	pl
dc.subject.en	partial atomic charges	pl
dc.subject.en	molecule-intrinsic orbitals	pl
dc.description.volume	51	pl
dc.description.number	10	pl
dc.description.points	25	pl
dc.identifier.doi	10.1007/s10910-013-0230-z	pl
dc.identifier.eissn	1572-8897	pl
dc.title.journal	Journal of Mathematical Chemistry	pl
dc.language.container	eng	pl
dc.date.accession	2019-02-11	pl
dc.affiliation	Wydział Chemii : Zakład Metod Obliczeniowych Chemii	pl
dc.affiliation	Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego	pl
dc.subtype	Article	pl
dc.rights.original	CC-BY; inne; ostateczna wersja wydawcy; w momencie opublikowania; 0;	pl
dc.identifier.project	ROD UJ / P	pl
.pointsMNiSW	[2013 A]: 25