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Analytical derivatives for geometry optimization in solvation continuum models. I. Theory

✍ Scribed by Cancès, E.; Mennucci, B.

Book ID
118229036
Publisher
American Institute of Physics
Year
1998
Tongue
English
Weight
604 KB
Volume
109
Category
Article
ISSN
0021-9606

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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 📂 Article 📅 1978 🏛 John Wiley and Sons 🌐 English ⚖ 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.