Kinetic balance and variational bounds failure in the solution of the Dirac equation in a finite Gaussian basis set

✍ Scribed by Kenneth G. Dyall; Knut Fægri Jr.

• Publisher: Elsevier Science
• Year: 1990
• Tongue: English
• Weight: 637 KB
• Volume: 174
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(90)85321-3

✦ Synopsis

We have investigated bounds failure in calculations using Gaussian basis sets for the solution of the one&ctron Dirac equation "+ for the 2~~~~ state of Hg . We show that bounds failure indicates inadequacies in the basis set, both in terms of the exponent range and the number of functions. We also show that over-representation of the small component spa& may lead to unphysical results. We conclude that it is important to use matched large and small component basis sets with an adequate size and exponent