𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Improved SCF interaction energy decomposition scheme corrected for basis set superposition effect

✍ 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

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


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

An efficient procedure for decomposition
✍ W.Andrzej Sokalski; Szczepan Roszak; Krzysztof Pecul πŸ“‚ Article πŸ“… 1988 πŸ› Elsevier Science 🌐 English βš– 567 KB

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

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