search

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
66 stars 36 forks source link

Orca version not found. #59

Open mrncasal opened 1 year ago

mrncasal commented 1 year ago

I am trying to run an ORCA test calculation, however SHARC crashes at the QM calculation step because it cannot recognize the ORCA version. The manual does not seem to indicate if I should provide this information separately. Do you have any suggestions on how to bypass this issue? Thank you!

maisebastian commented 1 year ago

My first suspicion would be that the interface cannot properly execute your ORCA installation. Please make sure that ORCA and all libraries are properly loaded and that the interface can call it as "orcapath/orca".

If that does not help, you can add in line 1694 of SHARC_ORCA.py the line "print(comm), run another calculation, and inspect the content of the "comm" object, which should be the beginning of the ORCA output, followed by the message that the input file "nonexisting" does not exist (this is the way the interface detects the ORCA version).

Best, Sebastian