Abstract
The kinetic balance criterion used in current relativistic basis set codes is satisfied by the electron solutions of the Dirac equation, but not the positron solutions. A proposal for applying kinetic balance to both sets of solutions is presented. The method is applied along with “normal” kinetic balance to one-electron systems, to investigate its possible relation to prolapse, and to the positron affinity of F−, to investigate the kinetic energy deficiency for positron solutions. The new method reduces but does not eliminate prolapse for energy-optimized basis sets, and provides faster and smoother convergence with basis set size for the positron affinity.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.