Description
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.
MonaLisa:
- 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.
Documentation
The full documentation of the project is under https://pages.cms.hu-berlin.de/rybickim/monalisa_gitlab/
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
and
F.A. 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:
fabian.berger@chemie.hu-berlin.de
After that you should:
- Login on the GitLab server of Huboldt-University or create the guest account (valid for two weeks).
- 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.
- 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 https://pages.cms.hu-berlin.de/rybickim/monalisa_gitlab/Instalation/
Developers
(in alphabetic order)
Marcel John
Dr. Marcin Rybicki (maintainer)
Henning Windeck