Gaussian Basis Set for Molecular Wave Functions Containing Third-Row Atoms

A Gaussian basis set consisting of 14s-type, 9p-type and 5d type functions has been optimized for the third row atoms up to Zn. Energy values are reported for different contractions of this basis set.

By: A. J. H. Wachters

Published in: RJ584 in 1969

LIMITED DISTRIBUTION NOTICE:

This Research Report is available. This report has been submitted for publication outside of IBM and will probably be copyrighted if accepted for publication. It has been issued as a Research Report for early dissemination of its contents. In view of the transfer of copyright to the outside publisher, its distribution outside of IBM prior to publication should be limited to peer communications and specific requests. After outside publication, requests should be filled only by reprints or legally obtained copies of the article (e.g., payment of royalties). I have read and understand this notice and am a member of the scientific community outside or inside of IBM seeking a single copy only.

rj584.pdf

Questions about this service can be mailed to reports@us.ibm.com .