## 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 effect of basis set superposition error on the convergence of interaction energies
β Scribed by Masao Masamura
- Publisher
- Springer
- Year
- 2001
- Tongue
- English
- Weight
- 304 KB
- Volume
- 106
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
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
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
It is shown that part of what normally is considered a basis set effect on relative energies, more properly may be interpreted as intramolecular basis set superposition error.
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