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During the excited state optimization of the molecule, some bonds (heavy atom to hydrogens) are becoming longer and thereby I am getting following error,
EXCEPTION RAISED: Internal coordinate transformation currently requires that we have only one molecule -- consider using "explicitbond"
I reran the calculation starting from different initial structures, however, same problem persists. I checked the orbitals and those are fine. Can you please suggest me how to solve this problem?
Thank you in advance!
The text was updated successfully, but these errors were encountered:
During the excited state optimization of the molecule, some bonds (heavy atom to hydrogens) are becoming longer and thereby I am getting following error,
EXCEPTION RAISED: Internal coordinate transformation currently requires that we have only one molecule -- consider using "explicitbond"
I reran the calculation starting from different initial structures, however, same problem persists. I checked the orbitals and those are fine. Can you please suggest me how to solve this problem?
Thank you in advance!
The text was updated successfully, but these errors were encountered: