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




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.


  • 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.


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. 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


F. Bischoff, M. Alessio, F. Berger, M. John, M. Rybicki and J. Sauer, Multi-Level Energy Landscapes: The MonaLisa Program (https://www.chemie.hu-berlin.de/de/forschung/quantenchemie/monalisa/), Humboldt-University: Berlin, 2019

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:



(in alphabetic order)

Dr. Maristella Alessio

Fabian Berger

Dr. Florian Bischoff

Marcel John

Dr. Marcin Rybicki