OpenMolcas is your gateway to cutting-edge quantum chemistry solutions. Experience the power of multiconfigurational electronic structure methods tailored for scientists by scientists.
OpenMolcas is a robust quantum chemistry software suite uniquely designed for researchers in the field. With a focus on multiconfigurational approaches like CASSCF and CASPT2, it's an essential tool for anyone interested in advanced chemical computations. Join our community and discover the possibilities of OpenMolcas.
OpenMolcas provides a variety of services ensuring precision and reliability in computational chemistry.
We offer customized quantum chemistry methods to suit your specific research needs.
Access extensive documentation and community support for seamless integration into your workflow.
Collaborate with fellow researchers and contribute to the evolution of quantum chemistry.
Receive the latest updates and improvements to ensure your computations remain state-of-the-art.
Unlock the secrets of quantum chemistry with OpenMolcas.
OpenMolcas is a quantum chemistry software package designed for scientists, featuring a multiconfigurational approach to electronic structure methods like CASSCF and CASPT2.
To install OpenMolcas, clone the repository from GitLab, update the Lapack submodule, create a build directory, run cmake, compile with make, and set the MOLCAS environment variable for running calculations.
Yes, OpenMolcas is free and open-source software released under the Lesser General Public License (LGPL). You can download, modify, and distribute it.
Documentation for OpenMolcas can be found in the doc directory of the software package, available in both HTML and PDF formats.
For any issues or questions, you can use the Issues page on GitLab or visit the Molcas forum for community support.
Absolutely! You can contribute by submitting patches, suggestions, and bug reports. If you want your contributions included in the main repository, please contact one of the developers.
