Accurate calculations of dynamic first hyperpolarizability: Construction of physically justified slater-type basis sets
Article first published online: 6 FEB 2014
Copyright © 2014 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Volume 114, Issue 11, pages 689–695, 5 June 2014
How to Cite
How to cite this article: Int. J. Quantum Chem. 2014, 114, 689–695. DOI: 10.1002/qua.24617, , , , , .
- Issue published online: 17 APR 2014
- Article first published online: 6 FEB 2014
- Manuscript Accepted: 17 JAN 2014
- Manuscript Revised: 20 DEC 2013
- Manuscript Received: 4 OCT 2013
- NSF CREST Interdisciplinary Center for Nanotoxicity. Grant Number: HRD-0833178
- National Science Foundation. Grant Number: OCI-1053575
- Slater-type basis set;
An efficient procedure for construction of physically rationalized Slater-type basis sets for calculations of dynamic hyperpolarizability is proposed. Their performance is evaluated for the DFT level calculations for model molecules, carried out with a series of functionals. Advantages of new basis sets over standard d-aug-cc-pVTZ and recently developed LPOL-(FL,FS) Gaussian-type basis sets are discussed. © 2014 Wiley Periodicals, Inc.