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Automatic geometry optimization for molecules with d orbitals. III. The EHT method with electrostatic corrections

✍ Scribed by S. Beran; Z. Slanina; D. C. Zidarov

Publisher
John Wiley and Sons
Year
1981
Tongue
English
Weight
355 KB
Volume
19
Category
Article
ISSN
0020-7608

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πŸ“œ SIMILAR VOLUMES

Automatic geometry optimization for mole
Automatic geometry optimization for molecules with d orbitals. I. General analytic formulas for derivatives of slater orbitals
✍ S. Beran; Z. Slanina; D. C. Zidarov πŸ“‚ Article πŸ“… 1978 πŸ› John Wiley and Sons 🌐 English βš– 302 KB

## Abstract General analytic formulas for derivatives of real Slater orbitals with respect to the Cartesian coordinates __x__ and __y__ have been derived. The application of this result to molecular geometry optimization or to the construction of a force constant matrix is briefly discussed.