Automatic geometry optimization for molecules with d orbitals. I. General analytic formulas for derivatives of slater orbitals |
| |
Authors: | S. Beran Z. Slanina D. C. Zidarov |
| |
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. |
| |
Keywords: | |
|