𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Comparison of generator formulas for exponential parameters of Gaussian basis sets

✍ Scribed by Mariusz Klobukowski


Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
582 KB
Volume
214
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis


The efliciency of four generator formulas for the analytical representation of the exponential parameters of Gaussian basis sets was compared in calculations for the neon and argon atoms.


πŸ“œ SIMILAR VOLUMES


Locality of exchange matrices for common
✍ John E. Harriman; Douglas E. Hoch πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 159 KB

This article investigates a new approach to local approximations to exchange. When a finite basis set is introduced, any operator may be regarded as equivalent to a local operator if its matrix can be reproduced as the matrix of a multiplicative function operator. The expectation values of such oper

Cross-entropy minimization for refinemen
✍ Shridhar R. Gadre; Sudhir A. Kulkarni; Indira H. Shrivastava πŸ“‚ Article πŸ“… 1990 πŸ› Elsevier Science 🌐 English βš– 540 KB

Information theoretic techniques have been applied for the refinement of Gaussian basis sets. A refined distribution has been obtained by cross-entropy minimization starting from a near Hartree-Fock quality density distribution. For this purpose, the Kullback-Leibler cross-entropy, S[&,] =jp(r) In [

On the optimization of gaussian basis se
✍ P.J.C. Aerts; W.C. Nieuwpoort πŸ“‚ Article πŸ“… 1986 πŸ› Elsevier Science 🌐 English βš– 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

Comparison of slater and contracted gaus
✍ R.P. Hosteny; R.R. Gilman; T.H. Dunning Jr.; A. Pipano; I. Shavitt πŸ“‚ Article πŸ“… 1970 πŸ› Elsevier Science 🌐 English βš– 303 KB

A series of SCF and CI calculations for the electronic ground state of H,O have been carried out with two different 14-function basis sets; one a Clementi-type double zeta ST0 l%sis and the other a contracted GTO set. The results obtained with the two bases are compared and analyzed in terms of inne