Effective nuclear charges for the first- through third-row transition metal elements in spin-orbit calculations

Journal of Physical Chemistry A

Volumn 102, Issue 50, 1998, Pages 10430-10435

  Koseki, Shiro ^a   Schmidt, Michael W ^b   Gordon, Mark S ^b  

^a MIE UNIVERSITY   (Japan)

^b IOWA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000070440     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp983453n     Document Type: Article

References (34)

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14. eff(At) = 18 870.
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31. Second-order CI calculation (MCSCF+SOCI), where only a set of nd orbitals and (n + 1)s orbital are MCSCF active and the external space of SOCI calculation includes (n + 1)p orbitals and one additional set of sp and d orbitals. The orbitals added are the lowest eigenvectors of the standard MCSCF Fock operator.
32. 3D states using MCSCF wave functions with SBKJC(2f) basis set (f exponents used are 0.2 and 0.08).
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34. Koseki, S.; Fedorov, D.; Schmidt, M. W.; Gordon, M. S. In preparation.