Abstract
It is shown that the total SCF molecular energies are fairly well reproduced by the sum of electrostatic potentials exerted on the nuclei calculated in the point-charge approximation. Hence, there is a very simple relation between the total energies and formal atomic charges in molecules. The semiempirical SCC-MO charges have the same performance as the ab initio DZ ones.
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.
