Dear ASE community,
I need to optimize the geometry of a COH molecule, but this molecule is not available in g2 collection neither in the Pubchem database. How can I provide this structure to ASE? Simply using the command
mol=molecule(‘COH’, positions=[(0,0,0),(a,b,0),(a,-b,0)])
has not worked. The following error message is printed:
Traceback (most recent call last):
- File “cp2k_ase.py”, line 106, in *
- main()*
- File “cp2k_ase.py”, line 84, in main*
- e_mol = calc_molecule()*
- File “cp2k_ase.py”, line 93, in calc_molecule*
- mol=molecule(‘COH’, positions=[(0,0,0),(a,b,0),(a,-b,0)])*
- File “/home/abcsim/anaconda3/lib/python3.8/site-packages/ase/build/molecule.py”, line 44, in molecule*
- mol = g2[name]*
- File “/home/abcsim/anaconda3/lib/python3.8/site-packages/ase/collections/collection.py”, line 53, in getitem*
- return self._systems[name].copy()*
KeyError: ‘COH’
Yours sincerely,