๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Gaussian basis sets for transition metals of the second series

โœ Scribed by Alain Veillard; Alain Dedieu


Publisher
Springer
Year
1984
Tongue
English
Weight
159 KB
Volume
65
Category
Article
ISSN
1432-2234

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


Extended basis sets for the transition m
โœ Lillian M. Hansen; Dennis S. Marynick ๐Ÿ“‚ Article ๐Ÿ“… 1990 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 494 KB

Slater basis sets were developed for the transition metals yttrium through cadmium. Gaussian expansions of these basis sets are extremely useful for ab initio methods which employ six Cartesian Gaussians for the description of the d orbitals. The s-type function generated from the symmetric combinat

Basis set and correlation effects on geo
โœ Anders Broo ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 1001 KB

An extensive investigation of the basis-set effect on the predicted geometry of the redox pair [ R U ( N H ~) ~] ~+ / ~+ is presented. Basis sets where the core electrons have been replaced with a relativistic core potential as well as all-electron basis sets were tested. Best agreement with observa

Basis set quality versus size II. Approx
โœ Knut Faegri Jr.; Gil Biran ๐Ÿ“‚ Article ๐Ÿ“… 1989 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 708 KB

Basis sets ranging in size from (16, 10, 7) to (20, 14,11) have been derived for the atoms Y-Cd. Separate sets represent the energy optimized wave functions for each of the s2dn, sldntl, and sodn+' configurations. The energies from the largest sets are within 3 mhartrees of the values obtained in nu

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