On the use of bond functions in molecular calculations
- 1 February 1993
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 98 (3) , 2481-2483
- https://doi.org/10.1063/1.464179
Abstract
The effect of bond functions and the related problems are studied by performing the fourth-order Mo/ller–Plesset perturbation calculations for the dissociation energy of the ground state F2 molecule, using a series of basis sets systematically extended with polarization functions and bond functions. The results show the usefulness of bond functions if the basis set superposition errors (BSSE) are corrected by the counterpoise method. A new interpretation of BSSE effect and the counterpoise method is given.Keywords
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