STO and GTO field-induced polarization functions for H to Kr

✍ Scribed by Delano P. Chong; Myrta Grüning; Evert Jan Baerends

• Publisher: John Wiley and Sons
• Year: 2003
• Tongue: English
• Weight: 97 KB
• Volume: 24
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.10310

✦ Synopsis

Abstract

Field‐induced polarization (FIP) functions were proposed over two decades ago to improve the accuracy of calculated response properties, and the FIP functions in GTO form for H and C to F were tested on small molecules, with encouraging results. The concept of FIP is now extended to all atoms up to Kr. New simplifying approximations for the description of asymptotic highest occupied atomic orbitals (HOAOs) are introduced in this study. They provide the basis for STO and GTO exponents of a complete set of FIP functions from H to Kr, which are both listed for the convenience of the users. Tests on the polarizabilities of a series of atoms and molecules demonstrate that addition of the FIP basis functions to a series of standard basis sets drastically improves the performance of all these basis sets compared to converged results. Moreover, the byproduct of this study (approximate asymptotic HOAOs) provides information for the construction of accurate basis sets for long‐range ground state properties. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1582–1591, 2003