Molpro is a comprehensive 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 many other authors. It comprises efficient programs for standard computational chemistry applications, such as DFT with a large choice of functionals, as well as accurate coupled-cluster methods. Electronically excited states can be treated using MCSCF/CASSCF, CASPT2, MRCI, or FCI methods, or by response methods such as TDDFT, CC2, and EOM-CCSD. There are many modules for computing molecular properties, geometry optimization, calculation of harmonic and anharmonic vibrational frequencies, and further wave function analysis. Analytical energy gradients are available for DFT, HF, MP2, CCSD, DCSD, QCISD, QCISD(T), CASSCF, and CASPT2. Density fitting (DF or RI) approximations can speed up DFT and MP2 calculations with large basis sets by orders of magnitude, and explicitly correlated methods [MP2-F12, CCSD(T)-F12, CASPT2-F12, MRCI-F12] minimize basis set incompleteness errors to yield near CBS quality results with triple-zeta basis sets. Combined with local approximations and efficient parallelizations, high-level methods [LMP2-F12, LCCSD(T)-F12] can be be applied to large molecules of chemical interest, yielding unprecedented accuracy. Furthermore, WF-in-DFT embedding or QM/MM methods can be used to extend the applicability of ab initio methods to large systems of chemical or biochemical interest. A review with a number of benchmark examples can be found in H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby and M. Sch├╝tz, WIREs Comput Mol Sci 2, 242-253 (2012), doi:10.1002/wcms.82.

Molpro is very easy to use for standard applications, but also includes many advanced options for special applications. It runs under UNIX/Linux, OS-X, as well as under Windows. Molpro can also be used as a platform for development.

Molpro version 2015.1

Molpro version 2015.1 was released on 14th November 2015.

A number of new features, improvements and bug fixes have been added, and the most important features are described here; you can also browse the manual here.

This extended version has been made freely available to all licensees who have a licence that started after October 2014. We offer a discount of 10% for all orders before December 31, 2015. For information on how to get a licence, see here.


Starting 1 November 2015, the issuing of new licences is carried out by TTI GmbH, based in Stuttgart, Germany. Existing licence agreements will continue unaffected, with ongoing maintenance - for example bug fixes, mailing list, documentation - now provided by TTI. Web ( and email ( addresses will continue unchanged. TTI offer similar licence options as existed before, but with a new scale of licence fees expressed in Euros. Full details can be found here. Although the new licence fees show a modest increase, reflecting increased costs since the last revision of fees in 2009, as an introductory offer, all licence fees will be discounted by 10% for orders received in 2015.

This transfer of operations to TTI is being undertaken in order to build a team that it is more strongly focussed on maintaining the software and service to a highest standard, and we hope that this will be of benefit to all users of Molpro in the future.