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The effect of basis set superposition error on the convergence of interaction energies

✍ Scribed by Masao Masamura


Publisher
Springer
Year
2001
Tongue
English
Weight
304 KB
Volume
106
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES


The effect of basis set superposition er
✍ Masao Masamura πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 96 KB

## Abstract The intermolecular interaction energies of the deprotonated hydrogen‐bonded complexes F^βˆ’^(HF), F^βˆ’^(H~2~O), F^βˆ’^(NH~3~), Cl^βˆ’^(HF), SH^βˆ’^(HF), H~2~P^βˆ’^(HF), OH^βˆ’^(H~2~O), OH^βˆ’^(H~2~O)~2~, OH^βˆ’^(NH~3~), Cl^βˆ’^(H~2~O), SH^βˆ’^(H~2~O), H~2~P^βˆ’^(H~2~O), Cl^βˆ’^(NH~3~), SH^βˆ’^(NH~3~), H~2~P^βˆ’^(NH

Perturbation analysis of the supermolecu
✍ SΕ‚awomir M. Cybulski; Grzegorz ChaΕ‚asiΕ„ski πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 766 KB

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

Comparison of basis set superposition er
✍ G. J. HalΓ‘sz; Á. VibΓ³k; I. Mayer πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 281 KB πŸ‘ 2 views

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

The magnitude of intramolecular basis se
✍ Frank Jensen πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 303 KB

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.

SCF theory of intermolecular interaction
✍ I. Mayer; Á. VibΓΆk πŸ“‚ Article πŸ“… 1987 πŸ› Elsevier Science 🌐 English βš– 530 KB

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