4.2 Article

On the basis set superposition error in supermolecular calculations of interaction-induced electric properties: many-body components

Journal

THEORETICAL CHEMISTRY ACCOUNTS
Volume 122, Issue 3-4, Pages 127-136

Publisher

SPRINGER
DOI: 10.1007/s00214-008-0492-x

Keywords

Basis set superposition error; Interaction-induced properties; Many-body components; NLO properties; (Hyper) polarizabilities

Funding

  1. Ministry of Science and Higher Education [N N 204 2206 33]
  2. European Commission [MRTN-CT-2006-035859]

Ask authors/readers for more resources

In the present paper we analyze basis set superposition error (BSSE) removal methods from many-body components of interaction-induced electric properties. The Valiron-Mayer function counterpoise (VMFC), site-site function counterpoise (SSFC) and TB methods have been employed in order to obtain the incremental optical components of linear hydrogen fluoride clusters (HF)n, where n = {3,4}. Following Mierzwicki and Latajka, who have performed similar calculations for the interaction energy, we compare those three methods of eliminating BSSE using several Dunning's correlation consistent basis sets.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.2
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

No Data Available
No Data Available