✦ LIBER ✦

The effect of diffuse functions on minimal basis set superposition errors for H-bonded dimers

✍ Scribed by Giuliano Alagona; Caterina Ghio

Publisher: John Wiley and Sons
Year: 1990
Tongue: English
Weight: 1003 KB
Volume: 11
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540110805

No coin nor oath required. For personal study only.

✦ Synopsis

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 uncorrected for basis set superposition errors (BSSE~s~), with that produced by extended basis sets (6‐31G** and 3‐21G+) as well as by basis sets (6‐31G** + VP^S^ and (2__d__)^S^), previously successfully tested, designed to minimize the BSSE. The systems considered are a few anions (F^−^, HCOO^−^, H~2~PO^−^~4~) H‐bonded to water; the basis set performance on a different geometry (bifurcated instead of linear) of the phosphate‐water adduct was also considered. An additional comparison with the interaction energy in a neutral dimer, (HF)~2~, was carried out. The addition of diffuse functions to the MINI‐1 basis set, instead of resorting to extended basis sets, seems to be a sensible choice for anions. The equilibrium distance is shifted towards the reference basis set value at the CP corrected level as well as at the uncorrected one. The spread of the energy due to the basis set is hardly distinguishable when the CP corrected values are plotted. The description of the interaction energy in dimers involving phosphorus is improved using d type diffuse functions.

📜 SIMILAR VOLUMES

A comparison of the behavior of function

A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error

✍ Joshua A. Plumley; J. J. Dannenberg 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 107 KB 👁 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

Basis set effects on the calculated bond

Basis set effects on the calculated bonding energies of neutral benzene dimers: importance of diffuse polarization functions

✍ Seiji Tsuzuki; Tadafumi Uchimaru; Masuhiro Mikami; Kazutoshi Tanabe 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 351 KB

The effect of basis set superposition er

The effect of basis set superposition error on the convergence of intermolecular interaction energies for deprotonated complexes

✍ Masao Masamura 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 96 KB

## 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