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Numerical Hartree-Fock and MCSCF calculations on diatomic copper: calibration of basis sets

โœ Scribed by Harry Partridge; Kent W. Richman; E. A. McCullough


Book ID
104792101
Publisher
Springer
Year
1988
Tongue
English
Weight
307 KB
Volume
74
Category
Article
ISSN
1432-2234

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On the optimization of gaussian basis se
โœ P.J.C. Aerts; W.C. Nieuwpoort ๐Ÿ“‚ Article ๐Ÿ“… 1986 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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