๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Calculation of multicenter quantum-mechanical integrals for slater orbitals

โœ Scribed by O. L. Zimont; N. Ya. Mar'yashkin

Publisher
SP MAIK Nauka/Interperiodica
Year
1969
Tongue
English
Weight
149 KB
Volume
10
Category
Article
ISSN
0022-4766

No coin nor oath required. For personal study only.

๐Ÿ“œ SIMILAR VOLUMES

Convergence of Translation Formulas for
Convergence of Translation Formulas for the Computation of Multicenter Integrals over Slater Orbitals
โœ I.I. Guseinov; B.A. Mamedov ๐Ÿ“‚ Article ๐Ÿ“… 2001 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 68 KB

Multicenter electron-repulsion integrals are calculated using auxiliary functions and two kinds of translation formulas for Slater-type orbitals (STOs) obtained from the expansion of STOs, in terms of exponential-type orbitals at a displaced center, that form complete orthonormal sets and are repres

Symbolic calculation of auxiliary functi
Symbolic calculation of auxiliary functions for molecular integrals over slater orbitals
โœ Michael P. Barnett ๐Ÿ“‚ Article ๐Ÿ“… 2000 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 211 KB ๐Ÿ‘ 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

Comprehensive strategy for the calculati
Comprehensive strategy for the calculation of overlap integrals with Slater-type orbitals
โœ Herbert W. Jones ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 141 KB ๐Ÿ‘ 1 views

A strategy is presented for the calculation of two-center overlap integrals over Slater-type orbitals. Displaced orbitals are expanded in spherical harmonics with Lowdin โฃ-functions รคs coefficients. The exponentials in the โฃ-functions are expanded, leading to representation in terms of stored E and