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http://dspace.mediu.edu.my:8181/xmlui/handle/123456789/2681| Title: | Effects of segmented contractions of Gaussian basis sets on Dirac-Fock energies |
| Issue Date: | 30-May-2013 |
| Publisher: | Sociedade Brasileira de Física |
| 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. |
| URI: | http://koha.mediu.edu.my:8181/jspui/handle/123456789/2681 |
| Other Identifiers: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97331999000300022 http://www.doaj.org/doaj?func=openurl&genre=article&issn=01039733&date=1999&volume=29&issue=3&spage=557 |
| Appears in Collections: | Physics and Astronomy |
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