Effects of segmented contractions of Gaussian basis sets on Dirac-Fock energies

Please use this identifier to cite or link to this item: http://dspace.mediu.edu.my:8181/xmlui/handle/123456789/2681

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DC Field	Value	Language
dc.creator	Jorge F. E.	-
dc.date	1999	-
dc.date.accessioned	2013-05-29T23:15:53Z	-
dc.date.available	2013-05-29T23:15:53Z	-
dc.date.issued	2013-05-30	-
dc.identifier	http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97331999000300022	-
dc.identifier	http://www.doaj.org/doaj?func=openurl&genre=article&issn=01039733&date=1999&volume=29&issue=3&spage=557	-
dc.identifier.uri	http://koha.mediu.edu.my:8181/jspui/handle/123456789/2681	-
dc.description	Dirac-Fock calculations have been performed using a segmented contraction of Gaussian basis sets entirely generated from the Dirac-Fock Hamiltonian. Both Dirac-Fock-Coulomb and Dirac-Fock-Breit self-consistent field calculations have been performed for Ar (Z=18), Ge (Z=32), Sn (Z=50), Xe (Z=54) and Hg (Z=80). It is found that contractions of large exponent bases of s and p symmetry species have little effect on the total and orbital energies for light atoms (Ar and Ge) and a large effect for intermediate (Sn and Xe) and heavy (Hg) atoms.	-
dc.publisher	Sociedade Brasileira de Física	-
dc.source	Brazilian Journal of Physics	-
dc.title	Effects of segmented contractions of Gaussian basis sets on Dirac-Fock energies	-
Appears in Collections:	Physics and Astronomy

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