For cases where there are many conformers inside the 10 kJ/mol energy window, we would like to consider only the minimum energy from the conformational search to run the DFT calculations. Which switches should we specify to run the PyDP4 workflow according to this approach?
Hi
For cases where there are many conformers inside the 10 kJ/mol energy window, we would like to consider only the minimum energy from the conformational search to run the DFT calculations. Which switches should we specify to run the PyDP4 workflow according to this approach?
Thank you very much