Abstract
Various exchange-correlation functionals are tested by calculating potential energy curves of six rare gas diatomic molecules: He 2, Ne 2, Ar 2, HeNe, HeAr, and NeAr. The local density approximation (LDA) severely overestimates the dissociation energies, while the ‘half-and-half’ functional of Becke displays very weak binding. Two other functionals based on the generalized gradient approximation (GGA) give repulsive potential energy curves with no minimum.
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.
