Application of numerical basis sets to hydrogen bonded systems: a density functional theory study

N A Benedek; I K Snook; K Latham; I Yarovsky

doi:10.1063/1.1876152

Application of numerical basis sets to hydrogen bonded systems: a density functional theory study

J Chem Phys. 2005 Apr 8;122(14):144102. doi: 10.1063/1.1876152.

Authors

N A Benedek¹, I K Snook, K Latham, I Yarovsky

Affiliation

¹ School of Applied Sciences, Applied Physics and Applied Chemistry, RMIT University, GPO Box 2476V, Melbourne 3001, Australia.

PMID: 15847511
DOI: 10.1063/1.1876152

Abstract

We have investigated and compared the ability of numerical and Gaussian-type basis sets to accurately describe the geometries and binding energies of a selection of hydrogen bonded systems that are well studied theoretically and experimentally. The numerical basis sets produced accurate results for geometric parameters but tended to overestimate binding energies. However, a comparison of the time taken to optimize phosphinic acid dimer, the largest complex considered in this study, shows that calculations using numerical basis sets offer a definitive advantage where geometry optimization of large systems is required.