Two-parameter exponential-type basis functions for atomic calculations

✍ Scribed by Germund Höjer

• Publisher: John Wiley and Sons
• Year: 1979
• Tongue: English
• Weight: 621 KB
• Volume: 15
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560150405

✦ Synopsis

Abstract

It is found that ordinary STOs fall off too fast in the atomic region in many cases. A new type of basis set, which is more adaptable to the rather different requirements of the various atomic orbitals in an atom, is developed. The suggested functional form χ(r) = Nr^n‐1^ exp{−α[(β__r__ + 1)^1/2^ − 1]} contains the STOs as a limiting case. Calculations on a series of atoms from H to Zn show that the new basis gives better results than STOs for equal basis set size. The necessary integrals do not present any problem to evaluate.