[email protected] Binaries
MolGUI See also

Molcas is an ab initio quantum chemistry software package developed by scientists to be used by scientists. To learn more about it, please visit the Molcas homepage (www.molcas.org).

[email protected] is an official distribution of Molcas, hosted by Uppsala University (UU). [email protected] is provided exclusively in precompiled (binary) form, free of charge (gratis) for academic users, with no warranty, no maintenance and no support from the Molcas team (see the license terms).

The [email protected] binaries in this site are compiled from the official Molcas sources, for different systems and settings, in the hope that they will be useful. In order to have access to the binaries you will have to register. If you would like to have the source code, different precompiled versions, support and/or maintenance, you will need to order a (possibly non-free) Molcas license.

For any general question about Molcas installation or usage, please use the existing channels:

For questions or problems specifically about the [email protected] binaries, license or webpage, you can write to [email protected].

MolGUI

MolGUI is a graphical user interface tool designed for creating input, submitting and monitoring jobs, and viewing output of Molcas projects. Precompiled (binary) versions of MolGUI are available with the same registration, under the same terms and in the same page as [email protected] MolGUI can be used with both [email protected] and the standard Molcas.

For the initial optimization of molecular geometries, MolGUI can use MOPAC. The MolGUI packages distributed in this site contain a working MOPAC2012 version, free for academic users (see http://openmopac.net/). Different versions of MOPAC can be used by specifying the location in “Environment Settings”.

See also