On the importance of the fragment relaxation energy terms in the estimation of the basis set superposition error correction to the intermolecular interaction energy
β Scribed by Xantheas, Sotiris S.
- Book ID
- 118153564
- Publisher
- American Institute of Physics
- Year
- 1996
- Tongue
- English
- Weight
- 325 KB
- Volume
- 104
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.471605
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## Abstract The intermolecular interaction energies of the deprotonated hydrogenβbonded complexes F^β^(HF), F^β^(H~2~O), F^β^(NH~3~), Cl^β^(HF), SH^β^(HF), H~2~P^β^(HF), OH^β^(H~2~O), OH^β^(H~2~O)~2~, OH^β^(NH~3~), Cl^β^(H~2~O), SH^β^(H~2~O), H~2~P^β^(H~2~O), Cl^β^(NH~3~), SH^β^(NH~3~), H~2~P^β^(NH
The supermolecule interaction energies at the self-consistent field and the second-order Moller-Plesset perturbation theory levels are analyzed using the polarization approximation perturbation theory of intermolecular interactions. The results for the He-H+ complex show that the perturbation expans