Yuanyp

QM call was not successful with OpenMolcas

3

Hello, I was running some OpenMolcas+Sharc calculations with CASPT2 method. The trajectory stops at timestep 34 (17fs) with the error message: QM call was not successful, aborting the run. Error...

Error with wigner.py

2

Hello, I am using sharc3.0.0, and received error while running wigner.py. Traceback (most recent call last): File "/usr/local/sharc-3.0.0/bin/wigner.py", line 1524, in main() File "/usr/local/sharc-3.0.0/bin/wigner.py", line 1504, in main ic_list =...