The Molpro Quantum Chemistry Package
The Molpro Quantum Chemistry package Hans-Joachim Werner,1, a) Peter J. Knowles,2, b) Frederick R. Manby,3, c) Joshua A. Black,1, d) Klaus Doll,1, e) Andreas Heßelmann,1, f) Daniel Kats,4, g) Andreas K¨ohn,1, h) Tatiana Korona,5, i) David A. Kreplin,1, j) Qianli Ma,1, k) Thomas F. Miller, III,6, l) Alexander Mitrushchenkov,7, m) Kirk A. Peterson,8, n) Iakov Polyak,2, o) 1, p) 2, q) Guntram Rauhut, and Marat Sibaev 1)Institut f¨ur Theoretische Chemie, Universit¨at Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany 2)School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, United Kingdom 3)School of Chemistry, University of Bristol, Cantock’s Close, Bristol BS8 1TS, United Kingdom 4)Max-Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany 5)Faculty of Chemistry, University of Warsaw, L. Pasteura 1 St., 02-093 Warsaw, Poland 6)Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States 7)MSME, Univ Gustave Eiffel, UPEC, CNRS, F-77454, Marne-la- Vall´ee, France 8)Washington State University, Department of Chemistry, Pullman, WA 99164-4630 1 Molpro is a general purpose quantum chemistry software package with a long devel- opment history. It was originally focused on accurate wavefunction calculations for small molecules, but now has many additional distinctive capabilities that include, inter alia, local correlation approximations combined with explicit correlation, highly efficient implementations of single-reference correlation methods, robust and efficient multireference methods for large molecules, projection embedding and anharmonic vibrational spectra.
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