Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4
Article first published online: 5 APR 2011
Copyright © 2011 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 32, Issue 9, pages 1775–1784, 15 July 2011
How to Cite
De La Pierre, M., Orlando, R., Maschio, L., Doll, K., Ugliengo, P. and Dovesi, R. (2011), Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4. J. Comput. Chem., 32: 1775–1784. doi: 10.1002/jcc.21750
- Issue published online: 25 APR 2011
- Article first published online: 5 APR 2011
- Manuscript Accepted: 17 DEC 2010
- Manuscript Revised: 13 DEC 2010
- Manuscript Received: 25 OCT 2010
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