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Description
Describe the bug
Hi All, I am having some problems with AutodE trying to calculate an energy profile of a reaction of a direct carboxylation with CO2. No matter what I do, the calculation exits with the autode.exceptions.NoConformers error. I checked the \conformers folder and Orca optimizations of all geometies terminated normally. However, while the program located and optimized multiple conformers for the reactant and product, there is only one conformer for CO2 and I think this is where the problem originates. Do you have any recommendations of how to overcome this problem?
To Reproduce
Here is how my input file looks:
import autode as ade
ade.Config.hcode = 'orca'
ade.Config.n_cores = 24
ade.Config.max_core = 5000
reactant = ade.Reactant('reactant.xyz')
co2 = ade.Reactant(smiles='O=C=O')
product = ade.Product('product.xyz')
rxn = ade.Reaction(reactant, co2, product, solvent_name='THF')
rxn.calculate_reaction_profile(with_complexes=True)Environment
- Operating System: Linux CentOS 7
- Python version: 3.9
- autodE version: 1.3.5