Molpro is a comprehensive system of ab initio programs for advanced 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 and well parallelized programs for standard computational chemistry applications, such as DFT with a large choice of functionals, as well as state-of-the art high-level coupled-cluster and multi-reference wave function methods. The reviews in doi:10.1002/wcms.82 and doi:10.1063/5.0005081 summarise with examples the capabilities of the package, and full details can be found in the users' manual.
Molpro runs on all modern computing platforms, and is supported by graphical front-ends iMolpro and gmolpro. It is very easy to use for standard applications, but also includes many advanced options for expert applications. Molpro can also be used as a platform for development.
The graphical user input program, iMolpro, has now been ported to Windows, and provides a complete platform for using Molpro on Windows, including the running of jobs both locally and on remote servers. iMolpro is open source and freely available, but requires Molpro to be installed locally. For further details, see here; iMolpro can be downloaded from here.
Version 2.4.0 of the graphical user interface gmolpro was released in March 2024.
Molpro version 2024.1 has been released in February 2024. It contains new features and improvements, and the changes are summarised here. Any feedback regarding improvements of this version will be appreciated.