Distributed computing workflow for generation and analysis of large scale molecular datasets obtained running multi-source multi-fidelity quantum chemical calculations of ground-state and excited-state properties
Dear Massimiliano,
Congats on the work presented!
What commands+parameters would someone need to provide to get the UV spectrum of a smiles?
By reading the code I have focused on the smiles_dftb_excited_state.py file. To save time, would it be possible to provide example commands to implement the workflow described in the paper?
Best regards,
Philip
Dear Massimiliano, Congats on the work presented! What commands+parameters would someone need to provide to get the UV spectrum of a smiles? By reading the code I have focused on the smiles_dftb_excited_state.py file. To save time, would it be possible to provide example commands to implement the workflow described in the paper? Best regards, Philip