Molpro: a general-purpose quantum chemistry program package
Article first published online: 21 JUL 2011
Copyright © 2011 John Wiley & Sons, Ltd.
Wiley Interdisciplinary Reviews: Computational Molecular Science
Volume 2, Issue 2, pages 242–253, March/April 2012
How to Cite
Werner, H.-J., Knowles, P. J., Knizia, G., Manby, F. R. and Schütz, M. (2012), Molpro: a general-purpose quantum chemistry program package. WIREs Comput Mol Sci, 2: 242–253. doi: 10.1002/wcms.82
- Issue published online: 15 FEB 2012
- Article first published online: 21 JUL 2011
Molpro (available at http://www.molpro.net) is a general-purpose quantum chemical program. The original focus was on high-accuracy wave function calculations for small molecules, but using local approximations combined with explicit correlation treatments, highly accurate coupled-cluster calculations are now possible for molecules with up to approximately 100 atoms. Recently, multireference correlation treatments were also made applicable to larger molecules. Furthermore, an efficient implementation of density functional theory is available. © 2011 John Wiley & Sons, Ltd.