𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The decomposition of the SCF interaction energy in hydrogen bonded dimers corrected for basis set superposition errors: An examination of the basis set dependence

✍ Scribed by Giuliano Alagona; Caterina Ghio; Roberto Cammi; Jacopo Tomasi


Publisher
John Wiley and Sons
Year
1987
Tongue
English
Weight
999 KB
Volume
32
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


The effect of diffuse functions on minim
✍ Giuliano Alagona; Caterina Ghio πŸ“‚ Article πŸ“… 1990 πŸ› John Wiley and Sons 🌐 English βš– 1003 KB

## Abstract The effect of the addition of diffuse functions of __sp__ type on the first row atoms (and/or of __d__ type on phosphorus) to a MINI‐1 minimal basis set is evaluated by comparing the SCF description of the interaction energy and its decomposition, counterpoise (CP) corrected and uncorre

A comparison of the behavior of function
✍ Joshua A. Plumley; J. J. Dannenberg πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 107 KB πŸ‘ 1 views

## Abstract We evaluate the performance of ten functionals (B3LYP, M05, M05‐2X, M06, M06‐2X, B2PLYP, B2PLYPD, X3LYP, B97D, and MPWB1K) in combination with 16 basis sets ranging in complexity from 6‐31G(d) to aug‐cc‐pV5Z for the calculation of the H‐bonded water dimer with the goal of defining which

Efficiency of numerical basis sets for p
✍ Yasuji Inada; Hideo Orita πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons 🌐 English βš– 362 KB

## Abstract Binding energies of selected hydrogen bonded complexes have been calculated within the framework of density functional theory (DFT) method to discuss the efficiency of numerical basis sets implemented in the DFT code DMol^3^ in comparison with Gaussian basis sets. The corrections of bas

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