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The scaling approach to multicenter molecular integrals with Slater-type orbitals

✍ Scribed by Duckhwan Lee; Herschel Rabitz

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
344 KB
Volume
106
Category
Article
ISSN
0009-2614

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✦ Synopsis

scaling approach to multicenter molecular inwgrals with Slatcr-type orbit& (STOs) is prescnred.

The result is significant in that it shows (1) the esistcnce of 2 simple relationship betlveen multicenter intcprals snd (2) an implied computetional snvin~s. Operation count estimates indicate that the signilican~ swings \vould occur for 3 system having Ix_ge numbers of STOs on each atom.

πŸ“œ SIMILAR VOLUMES

Comprehensive strategy for the calculati
Comprehensive strategy for the calculation of overlap integrals with Slater-type orbitals
✍ Herbert W. Jones πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 141 KB πŸ‘ 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 ␣-functions Às coefficients. The exponentials in the ␣-functions are expanded, leading to representation in terms of stored E and

On the evaluation of overlap integrals w
On the evaluation of overlap integrals with the same screening parameters of Slater-type orbitals using binomial coefficients
✍ I. I. Guseinov; Aslan Δ°liΛ™k; S. I. Allahverdiyev πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 196 KB πŸ‘ 2 views

A general formula has been established for the overlap integrals with the same screening parameters of Slater-type orbitals in terms of bionomial coefficients. The final results are especially useful for the calculation of these integrals for large quantum numbers, which occur in the multicenter int

On the calculation of arbitrary multiele
On the calculation of arbitrary multielectron molecular integrals over Slater-type orbitals using recurrence relations for overlap integrals. II. Two-center expansion method
✍ I. I. Guseinov; B. A. Mamedov πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 186 KB πŸ‘ 2 views

Using expansion formulas for the charge-density over Slater-type orbitals (STOs) obtained by the one of authors [I. I. Guseinov, J Mol Struct (Theochem) 1997, 417, 117] the multicenter molecular integrals with an arbitrary multielectron operator are expressed in terms of the overlap integrals with t

On the calculation of arbitrary multiele
On the calculation of arbitrary multielectron molecular integrals over Slater-type orbitals using recurrence relations for overlap integrals I. Single-center expansion method
✍ I. I. Guseinov; B. A. Mamedov πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 173 KB πŸ‘ 2 views

The multicenter charge-density expansion coefficients [I. I. Guseinov, J Mol Struct (Theochem) 417, 117 (1997)] appearing in the molecular integrals with an arbitrary multielectron operator were calculated for extremely large quantum numbers of Slater-type orbitals (STOs). As an example, using compu