Abstract

Accurate molecular potentials are key in theoretical chemical physics and therefore demands for suitable modelling strategies remain pressing. In this combination of a review and new results, we shall address methods to: (i) extrapolate to the one-electron basis set limit, (ii) predict a higher-quality ab initio potential by electron correlation scaling and (iii) refine iteratively an ab initio-based potential through variational calculations to reach near spectroscopic accuracy.

Full Text
Paper version not known

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 call

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.