This is the LVPP sigma-profile database for COSMO-based models. It currently contains:
- Ready to use COSMO surface charge densities for more than 2500 molecules.
- COSMO-SAC parametrizations for different variants.
- Optimized gas phase geometries.
In the latest version, COSMO surface charge densities are computed with NWChem. Previous versions used GAMESS and MOPAC.
You will still need JCOSMO or other software to actually compute activity coefficients or other properties with models like COSMO-RS or COSMO-SAC.
We kindly ask you to cite this work as:
- "LVPP sigma-profile database", DOI:10.5281/zenodo.3613785
- "Recent Improvements to the NWChem COSMO Module", R. de P. Soares, D. Mejía-Rodriguez, and E. Aprà (2025), J Chem. Theory and Comput.
- "An open and extensible sigma-profile database for COSMO-based models", F. Ferrarini, G. B. Flores, A. R. Muniz, and R. de P. Soares (2018), AIChE J.
The processed database is made available in ZIP files, check the releases. Just download one of the release files, uncompress and look for the molecule you need. JCOSMO can be used to view the 3D apparent surface charge densities, sigma-profiles, phase equilibrium calculations and more.
There are different methods to extend the database.
Just create and new issue and describe the molecules you need that are missing. If possible, also attach a 3D mol file for each molecule you want added. It can take a while until we process your request.
If you can't wait for us to process your molecules (or if you don't want to) you can can process your own molecules.
Just clone or download this repository and then please check the cosmo folder for instructions on how to process your own molecules.
Our instructions are for Ubuntu Linux 24.04 or superior. They should also work on other similar systems.
The LVPP sigma-profile database and all the documents distributed in this repository are distributed under the terms of the MIT License.