Molpro: a general‐purpose quantum chemistry program package
Wiley Interdisciplinary Reviews Computational Molecular Science2011Vol. 2(2), pp. 242–253
Citations Over TimeTop 1% of 2011 papers
Abstract
Abstract 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. This article is categorized under: Software > Quantum Chemistry
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