Molpro quantum chemistry package

Molpro is a complete system of ab initio programs for molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles, and containing contributions from a number of other authors. As distinct from other commonly used quantum chemistry packages, the emphasis is on highly accurate computations, with extensive treatment of the electron correlation problem through the multiconfiguration-reference CI, coupled cluster and associated methods. The recently developed explicitly correlated coupled-cluster methods yield CCSD(T) results with near basis set limit accuracy already with double-ζ or triple-ζ basis sets, thus reducing the computational effort for calculations of this quality by two orders of magnitude. Using local electron correlation methods, which significantly reduce the increase of the computational cost with molecular size, accurate ab initio calculations can be performed for much larger molecules than with most other programs. For more information click here.

Email problems

We are currently experiencing problems with receiving email addressed to any @molpro.net. Unfortunately the problem is outside our control, but we understand that somebody is attending to it urgently. If mail bounces back, please try instead @molpro4.chem.cf.ac.uk, ie molpro@molpro4.chem.cf.ac.uk or orders@molpro4.chem.cf.ac.uk. Further information may be visible here.

Workshop: Advanced Methods and Applications in Quantum Chemistry

Stuttgart, Germany, March 26–30, 2012

http://www.amaqc2012.org

Scope: The workshop will cover the all of the main methods in the MOLPRO package, highlighting state-of-the-art applications as well as theoretical developments that will be released in a new version in 2012. The morning sessions are devoted to lectures and demonstrations, while in the afternoons hands-on exercises will take place. The workshop will take place at the University of Stuttgart, and computer facilities for the exercises will be provided. The participants can also use their own laptops. All participants are invited to present posters about their own work at the workshop. The methods and applications cover a wide range of molecular simulations and molecular properties, including density functional theory, coupled cluster theory, multireference methods, response methods, symmetry adapted perturbation theory, explicit correlation, local correlation, hybrid methods, highly accurate predictions for thermochemistry, molecular structure determination, intermolecular interactions, simulations of IR, UV, and NMR spectra, photodissociation processes, non-adiabatic dynamics, and QM/MM simulations of reactions in enzymes.

Speakers: Jeremy Harvey, Andreas Hesselmann, Gerald Knizia, Peter Knowles, Tatiana Korona, Fred Manby, Ricardo Mata, Todd Martinez, Kirk Peterson, Guntram Rauhut, Martin Schütz, K. R. Shamasundar, Toru Shiozaki, Hermann Stoll, Hans-Joachim Werner

Molpro version 2010.1

Molpro version 2010.1 was released on September 13th 2010.

The functionality is essentially the same as in 2009.1, but many bug fixes and improvements have been added. Some noticable additions and changes are listed below. Please note in particular the changes of the default RI basis sets in explicitly correlated methods.

The release notes can be found here; you can also browse the manual here. For information on how to get a licence, see here.