Abstract
The counterpoise method and bond functions are investigated by performing the complete fourth-order Møller—Plesset perturbation calculations for the molecular dissociation energies D e of the ground state molecules N 2 and HF, using a series of basis sets systematically extended with polarization functions and bond functions. The usefulness of bond functions is reliably confirmed by the present study but it is strikingly different from the result without corrections of the basis set superposition error. After the full counterpoise corrections, the calculated vaues of D e are monotonically converged as bond functions and/or polarization functions are progressively added. The nearly converged values for N 2 and HF are 98.4% and 99.0% of the experimental values. respectively.
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.
