Improved SCF interaction energy decomposition scheme corrected for basis set superposition effect
β Scribed by W. A. Sokalski; S. Roszak; P. C. Hariharan; Joyce J. Kaufman
- Publisher
- John Wiley and Sons
- Year
- 1983
- Tongue
- English
- Weight
- 434 KB
- Volume
- 23
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
Recently, two different but conceptually similar basis set Ε½ . superposition error BSSE free second-order perturbation theoretical schemes were developed by us that are being based on the chemical Hamiltonian Ε½ . approach CHA . Using these CHA-MP2 and CHA-PT2 methods, a comparison is made between th
Counterpoise-corrected SCF interaction energies have been efficiently partitioned into electrostatic, exchange and delocalization components using the dimer basis set. The basis set dependence of the exchange term in He,, (LiH), and Li+...H,O has been considerably reduced, matching exchange perturba
## 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