title: Application of numerical basis sets to hydrogen bonded systems: a density functional theory study.
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.
authors.affiliation: School of Applied Sciences, Applied Physics and Applied Chemistry, RMIT University, GPO Box 2476V, Melbourne 3001, Australia.
authors.forename: N A
authors.initials: NA
authors.lastname: Benedek
authors.forename: I K
authors.initials: IK
authors.lastname: Snook
authors.forename: K
authors.initials: K
authors.lastname: Latham
authors.forename: I
authors.initials: I
authors.lastname: Yarovsky