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explicitbond error during excited state optimization #262

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saumik-psi opened this issue Nov 29, 2022 · 0 comments
Open

explicitbond error during excited state optimization #262

saumik-psi opened this issue Nov 29, 2022 · 0 comments

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@saumik-psi
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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!

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