𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ghost orbitals in semiempirical methods. Estimation of basis set superposition error

✍ Scribed by Józef Lipiński; Henryk Chojnacki

Publisher
John Wiley and Sons
Year
1981
Tongue
English
Weight
363 KB
Volume
19
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

Based on the all‐valence ZDO SCF approximation a procedure for estimating the basis set superposition error (BSSE) in semiempirical CNDO/INDO methods has been proposed. The results of the calculation show that the BSSE effect may improve the results obtained from the standard CNDO/INDO supermolecule calculation. The estimated BSSE effect enables one to explain some recently reported artificial structures for water and ethylene dimers.

📜 SIMILAR VOLUMES

A basis set superposition error from ina
A basis set superposition error from inadequate representation of the 1s core orbital in second-row elements
✍ M.D. Prterman; G.A. Gallup 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 301 KB

Within the HF molecule, basis set superposition error (BSSE) at the SCF level, due to improvement of the F 1s orbital by the orbital(s) on H, is examined using a frozen core technique. Both minimal and extended bases are used, and the effects of polarization functions are also tested. For atoms in t

The neglect of basis set superposition e
The neglect of basis set superposition error in the accurate theoretical determination of heats of formation
✍ Nevin Oliphant; Marcy E. Rosenkrantz; Daniel D. Konowalow 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 447 KB

We investigate the effect of neglecting the basis set superposition error in the theoretical determination of A& We show that this error is, in fact, larger than the claimed accuracy of recent computations of theoretical heats of formation. We further demonstrate that neglecting the basis set superp

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