𝔖 Bobbio Scriptorium
✦   LIBER   ✦

IV. Approximation of numerical orbitals by slater functions

✍ Scribed by J.J. Labarthe

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
33 KB
Volume
35
Category
Article
ISSN
0010-4655

No coin nor oath required. For personal study only.

✦ Synopsis

Operating system: UNIVAC 1110 EXEC 8 Programme language used: FORTRAN V High speed storage required: 49 000 words No. of bits in a word: 36 Overlay structure: none No. of magnetic tapes required: 2 (for output) Other peripherals used: card reader, line printer, card puncher (option) No. of cards in combined adaptation and test deck: 1071

πŸ“œ SIMILAR VOLUMES

IV. Approximation of numerical orbitals
IV. Approximation of numerical orbitals by slater functions
✍ J.J. Labarthe πŸ“‚ Article πŸ“… 1979 πŸ› Elsevier Science 🌐 English βš– 284 KB

obtained from the multiconuigurational Hartree-Fock pro-Author of original program: JJ. Labarthe gram (11 are approximated 1~ySlater functions. This permits initial values to

Approximation of three-center nuclear at
Approximation of three-center nuclear attraction integrals over slater-type orbitals
✍ J. Reinhold; H. Zwanziger; Ch. Meyer πŸ“‚ Article πŸ“… 1974 πŸ› Elsevier Science 🌐 English βš– 385 KB

A simple method for the rppro.ximation of three-center nuclear attraction integrals is given. In (x,ll/r,lx$ the point charge is expanded aroung the center 6. For the terms of the expansion in the potential a suitable appro.xbnation is used such that the integral is reduced to overlap-type integrals

Another criterion for gaussian approxima
Another criterion for gaussian approximations of slater-type orbitals
✍ Bernard Tsapline πŸ“‚ Article πŸ“… 1973 πŸ› Elsevier Science 🌐 English βš– 397 KB

An alternative crlterlon, which enforces Gaussian expansions of Sister-type atomic orbltals to have similar shortrange and long-range slltabll!tle& IS used Such an approxunntlon 1s deduced from welghted cxpnnslons recently prcposed by Ehrenson U-I thlsJoulna1 These new expsnaors should clarify scal

Symbolic calculation of auxiliary functi
Symbolic calculation of auxiliary functions for molecular integrals over slater orbitals
✍ Michael P. Barnett πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 211 KB πŸ‘ 1 views

Symbolic calculation is applied to the evaluation of molecular integrals over Slater orbitals (STOs). A recurrence scheme is developed for some new auxiliary functions that facilitate this work. Closed expressions are developed independently for use in spot checks. A table of formulas for the indivi

Computation of overlap integrals over Sl
Computation of overlap integrals over Slater-type orbitals using auxiliary functions
✍ I. I. Guseinov; A. Γ–zmen; Ü. Atav; H. YΓΌksel πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 153 KB πŸ‘ 1 views

Analytical expressions through the binomial coefficients and recursive relations are derived for the expansion coefficients of overlap integrals in terms of a product of well-known auxiliary functions A and B . These formulas are especially k k useful for the calculation of overlap integrals for lar