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
Comparison of generator formulas for exponential parameters of Gaussian basis sets
β Scribed by Mariusz Klobukowski
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 582 KB
- Volume
- 214
- Category
- Article
- ISSN
- 0009-2614
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β¦ 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.
π SIMILAR VOLUMES
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 [
The geometrical sequence formula to generate orbital exponents of GTO basis sets is compared with other two generating formulas termed as well-tempered, for atoms from He to Cd.
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
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