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Calculation of the electron shells of the benzyl radical by the unrestricted hartree — Fock method on a Gaussian basis

✍ Scribed by Yu. A. Kruglyak; H. Preuss; R. Janoschek

Publisher
SP MAIK Nauka/Interperiodica
Year
1972
Tongue
English
Weight
877 KB
Volume
12
Category
Article
ISSN
0022-4766

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On the optimization of gaussian basis se
On the optimization of gaussian basis sets for hartree-fock-dirac calculations
✍ P.J.C. Aerts; W.C. Nieuwpoort 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 612 KB

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