Abstract
We have investigated bounds failure in calculations using Gaussian basis sets for the solution of the one-electron Dirac equation for the 2p 1 2 state of Hg 79+. 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 space 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 range.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
