autode.exceptions.NoConformers(xtb and orca) about autode HOT 5 CLOSED

Hi @KS-spec – no conformers usually means either energies for all the conformers have failed to be calculated or that the optimised geometry no longer generates a molecular graph that matches the input. In this case I think it could be either or! Were there any errors in the output (other than the exception)? And what do the ORCA output files in 3-pos/conformers/ look like?

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Thank you for your reply.
Previously, when I did the calculation, I was running the .py as a batch job and only that error was outputted. When I tried running it in a notebook, as you pointed out, an error related to the molecular graph occurred.

File ~/miniforge3/envs/catalyst/lib/python3.8/site-packages/autode/mol_graphs.py:105, in make_graph(species, rel_tolerance, bond_list, allow_invalid_valancies)
71 """
72 Make the molecular graph from the 'bonds' determined on a distance criteria
73 or a SMILES parser object. All attributes default to false::
(...)
101 NoAtomsInMolecule:
102 """
104 if species.n_atoms == 0:
--> 105 raise ex.NoAtomsInMolecule('Could not build a molecular graph with no '
106 'atoms')
108 logger.info('Generating molecular graph with NetworkX')
110 graph = MolecularGraph()

NoAtomsInMolecule: Could not build a molecular graph with no atoms

Additionally, the out file of the previous calculation using orca indicated that it did not converge.
----------------------------------------------------------------------------
WARNING !!!
The optimization did not converge but reached the maximum number of
optimization cycles.
Please check your results very carefully.
----------------------------------------------------------------------------

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May I ask if it is possible to proceed with the calculation by providing an xyz file or something similar if the conformer search fails? Also, is it possible to change the convergence conditions for structure optimization in a similar way to changing the conditions for SCF calculation, which was mentioned in a previous question?
Thank you.

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sorry for the slow response @KS-spec – you definitely should be able to provide xyz files, but also then might need to call something other than .calculate_reaction_profile if you want to avoid the conformer search. Something like

import autode as ade
# assuming the charge=0 and spin multiplicity = 1
r = ade.Reactant("reactant.xyz")
p = ade.Product("product.xyz")

rxn = ade.Reaction(r, p)
rxn.optimise_reacs_prods()
rxn.locate_transition_state()
rxn.calculate_single_points()
rxn.print_output()

As for changing convergence conditions: definitely, should be much the same as in #269, or max the number of optimisation cycles changed with e.g. ade.Config.ORCA.keywords.opt.max_opt_cycles = 100

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Thank you very much for your kind reply.
I will try it.

Best,

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