We are pleased to announce the release of the new LVPP sigma-profile database. The database has been fully updated using a recently published workflow (available here) utilizing NWChem.
Key highlights of v25
- Over 2,500 molecules included in the database
- Pre-optimized molecular structures available as
.molfiles - Gas-phase geometries optimized at the DFT/B3LYP level
- COSMO calculations performed with DFT/B3LYP/def2-SVPD using NWChem
- Availability of
.xyzand.cosmofiles for all compounds
Transition to NWChem
A major change in v25 is the full transition to NWChem for COSMO calculations. Previous workflows based on GAMESS and MOPAC have been discontinued, resulting in a cleaner, more standardized, and fully open-source pipeline.
The use of the B3LYP functional combined with the def2-SVPD basis set ensures a balanced description of molecular electronic structure while maintaining computational efficiency for large-scale database generation.
Open and extensible
The LVPP sigma-profile database remains fully open-source and extensible. Users are encouraged to:
- Download and use the database for thermodynamic modeling
- Contribute new molecules
- Extend the workflow for specialized applications