Basis set dependence of ab-initio calculated vibration frequencies
Article first published online: 19 OCT 2004
Copyright © 1993 John Wiley & Sons, Inc.
International Journal of Quantum Chemistry
Supplement: Proceedings of the International Syposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods
Volume 48, Issue Supplement 27, pages 331–341, 13/20 March 1993
How to Cite
Flock, M. and Ramek, M. (1993), Basis set dependence of ab-initio calculated vibration frequencies. Int. J. Quantum Chem., 48: 331–341. doi: 10.1002/qua.560480834
- Issue published online: 19 OCT 2004
- Article first published online: 19 OCT 2004
- Manuscript Received: 9 JUL 1993
Vibration frequencies for 2-aminoethanol, neutral glycine, glycolic acid, n-propylamine, n-propanol, and propionic acid were calculated on the ab-initioRHF level with a variety of standard basis sets including polarization and diffuse functions. Experimental frequencies, if available, are compared with these data and basis set suitability is discussed on the basis of this comparison. © 1993 John Wiley & Sons, Inc.