Special SCF LCAO MO type equations are derived, permitting "supermolecule" calculations for intermolecular interactions, excluding basis set superposition error (BSSE) from the beginning on the basis of the "chemical Hamiltonian approach". (No additional "monomer" calculations are necessary to corre
Second-quantization-based perturbation theory for intermolecular interactions without basis set superposition error
✍ Scribed by Péter R. Surján; István Mayer; István Lukovits
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 299 KB
- Volume
- 119
- Category
- Article
- ISSN
- 0009-2614
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📜 SIMILAR VOLUMES
Recently, two different but conceptually similar basis set Ž . superposition error BSSE free second-order perturbation theoretical schemes were developed by us that are being based on the chemical Hamiltonian Ž . approach CHA . Using these CHA-MP2 and CHA-PT2 methods, a comparison is made between th
## Abstract The intermolecular interaction energies of the deprotonated hydrogen‐bonded complexes F^−^(HF), F^−^(H~2~O), F^−^(NH~3~), Cl^−^(HF), SH^−^(HF), H~2~P^−^(HF), OH^−^(H~2~O), OH^−^(H~2~O)~2~, OH^−^(NH~3~), Cl^−^(H~2~O), SH^−^(H~2~O), H~2~P^−^(H~2~O), Cl^−^(NH~3~), SH^−^(NH~3~), H~2~P^−^(NH