QM and QM/MM calculations setup
This extension will allow you to create Gaussian input files for QM and ONIOM (QM/MM) calculations. It’s designed with simplicity in mind, but that does not mean the feature set is small:
- Configure any QM job allowed by Gaussian
- Customize the basis sets thanks to the included data from BSE.
- Specify ModRedundant in Opt jobs
- Add any custom keywords directly in the GUI
- Set QM/MM jobs with ONIOM. The layers can be set easily with a dedicated dialog.
- Rapidly write replicas of the input file for different conformers/frames of your system/trajectory.
conda install -c insilichem/label/dev -c insilichem tangram_qmsetup