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All-electron relativistic SCF calculations for B and CH

✍ Scribed by Kyoung Koo Baeck; Yoon Sup Lee

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
550 KB
Volume
147
Category
Article
ISSN
0009-2614

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✦ Synopsis

An all-electron relativistic self-consistent-field (RSCF) method for open-shell systems is developed. It is a straightforward extension of our previous RSCF calculation method for closed-shell systems and is a relativistic analog of the restricted HartreeFock method. The formalism is described for confirations with one open shell. Test calculations for B and CH are discussed. Like our closed-shell RSCF calculations, results indicate that the procedure always yields the correct non-relativistic energies, and that estimates of relativistic effects are possible even with small basis sets. Spin-orbit splittings calculated for the ground states of B and CH are 20 and 37 cm-', respectively.

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