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
Intermolecular interactions using small basis sets: Perturbation theory calculations avoiding basis set superposition error
✍ Scribed by Péter R. Śurján; Raymond A. Poirier
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 417 KB
- Volume
- 128
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
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
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
## 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