Humboldt-Universität zu Berlin - Mathematisch-Naturwissenschaftliche Fakultät - Quantenchemie der Festkörper/ Katalyse

MonaLisa logo




MonaLisa is an optimizer for molecules and extended systems.

Key feature is a generalized subtractive QM:QM:... scheme, i.e. a system (molecule) can be divided into arbitrary number of sub-parts which can be treated using different qc methods. MonaLisa drives the optimization of the supersystem. It allows to optimize on BSSE-corrected basis set extrapolated potential energy surfaces.


  • provides structure minimizations, a transition state search, and a molecular dynamics module.
  • handles free and periodic boundary conditions.
  • interfaces to Turbomole, ORCA, VASP, CP2K, gulp, Crystal, CFOUR, Gaussian, MOLPRO and CPMD.



The full documentation of the project is under


How to cite MonaLisa

Until now the code has not been published. Therefore if you use MonaLisa please cite the code as:

M. Alessio, F.A. Bischoff, J. Sauer
Chemically Accurate Adsorption Energies for Methane and Ethane Monolayers on the MgO(001) Surface
Phys. Chem. Chem. Phys. 20 (2018) 9760-9769

[EndNote citation]


F.A. Bischoff, M. Alessio, F. Berger, M. John, M. Rybicki and J. Sauer, Multi-Level Energy Landscapes: The MonaLisa Program (, Humboldt-University: Berlin, 2019

[EndNote citation]


Using MonaLisa

MonaLisa is a free software which may be obtained from the authors of the code on request after signing a license agreement. To get the code please contact us, writing to:

After that you should:

  1.  Login on the GitLab server of Huboldt-University or create the guest account (valid for two weeks).
  2. Go to the git repository of the MonaLisa project and click Request Access button next to the project logo. The access will be granted by the code maintainer as soon as possible.
  3. After gaining the access, you should be able to download the latest release of the source code (Project overview -> Releases) or clone the source code of the project.

After downloading the source code it has to be compiled. More instructions about compilation of MonaLisa you find under



(in alphabetic order)

Dr. Maristella Alessio

Dr. Fabian Berger

Dr. Florian Bischoff

Marcel John

Dr. Marcin Rybicki (maintainer)

Henning Windeck