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Basis set selections for relativistic self-consistent field calculations

✍ Scribed by Yoon Sup Lee; Kyoung Koo Baeck; A. D. McLean

Publisher: John Wiley and Sons
Year: 1989
Tongue: English
Weight: 557 KB
Volume: 10
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540100112

No coin nor oath required. For personal study only.

✦ Synopsis

Practical methods of generating reliable and economic basis sets for relativistic self-consistent fields (RSCF) calculations are developed. Large component basis sets are generated from constrained optimizations of exponents in the nonrelativistic atomic calculations for light atoms, For heavy atoms, large component basis sets for inner core orbitals are generated by fitting numerical atomic spinors of Dirac-Hartree-Fock calculations with appropriate number of Slater-type functions. Small component basis sets are obtained by using the kinetic balance condition and other computational criteria. With judicious selections of the basis sets, virtual orbitals in RSCF calculations become very similar to those in nonrelativistic calculations, implying that relativistic virtual orbitals can be used in electron correlation calculations in the same manner as the conventional nonrelativistic virtual orbitals. It is also evident that the Koopmans' theorem is also valid in RSCF results.

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