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On the optimization of gaussian basis sets for hartree-fock-dirac calculations

✍ Scribed by P.J.C. Aerts; W.C. Nieuwpoort

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
612 KB
Volume
125
Category
Article
ISSN
0009-2614

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✦ Synopsis

Gaussian basis sets for atomic one-electron systems have been optimtzed by straight mmtmr~atron of the electronic ground-state eigenvalue of the finite basis set representation of the Dirac operator, using the "kinetic energy balance" procedure in conjunction with appropriate additional variational freedom. The results, which are apparently upper bounds, are presented and compared with previous data.

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