Abstract
By incorporating kinetic-energy density in a balanced way in the exchange and correlational functionals and removing self-correlation effects, we have designed a density functional that is broadly applicable to organometallic, inorganometallic, and nonmetallic bonding, thermochemistry, thermochemical kinetics, and noncovalent interactions as well as satisfying the uniform electron gas limit. The average error is reduced by a factor of 1.3 compared with the best previously available functionals, but even more significantly, we find a functional that has a high accuracy for all four categories of interaction.
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.
