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MolGUI - a graphical user interface for Molcas

Goran Kovacevic, Roland Lindh, Michael Stenrup, Valera Veryazov

MolGUI is a graphical user interface for the Molcas quantum chemistry program. The interface helps users to set up and manage projects, build molecules, define Molcas input, submit and monitor calculations, and analyze results. Thus, the entire modelling process can be handled within a single user-friendly environment. We are currently working to refine the code (bux-fixing, minor improvements, etc) in order for it to be included in the next Molcas release.