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sharc-md / sharc

The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.
https://www.sharc-md.org
GNU General Public License v3.0
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Molecular orbitals not found after calculation #122

Open JesusLQF opened 3 months ago

JesusLQF commented 3 months ago

Hello,

I'm starting using SHARC and after managing to make both SHARC and ORCA to work together the interface seemed to work correctly. Once the ORCA calculation terminated normally and orca_2mkl was applied to obtain the molden file, then an error appeared in the QM.log file that says:

Saving files /beegfs/luj6...let_1/TRAJ_00001/restart/ORCA.gbw.1 /beegfs/luj6..._1/TRAJ_00001/restart/ORCA.molden.1 MOs not found!

But when I check the molden file with molden and the gbw file with Multiwfn everything seems to work correctly, the MOs are correctly displayed and there is no additional information of what went wrong. Can anybody help me? I can upload the full directory as a zip file if it is necessary.

maisebastian commented 3 months ago

Hi Jesus, the error message "MOs not found" might appear if something goes wrong when the interface calls orca_fragovl. You could check whether orca_fragovl works correctly if you call it with the gbw file given twice as argument.

Best, Sebastian