Automatic geometry optimization for molecules with d orbitals. I. General analytic formulas for derivatives of slater orbitals

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

• Publisher: John Wiley and Sons
• Year: 1978
• Tongue: English
• Weight: 302 KB
• Volume: 13
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560130208

✦ Synopsis

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.