when one performs ESMD using pure GGA functional with QChem interface, the PyUNIxMD fails due to incompatibility between the "CIS_GUESS_DISK" option and GGA functional such as PBE in QChem with a lower version than v.5.4.
We figure out that this problem is resolved in QChem6.0.
when one performs ESMD using pure GGA functional with QChem interface, the PyUNIxMD fails due to incompatibility between the "CIS_GUESS_DISK" option and GGA functional such as PBE in QChem with a lower version than v.5.4.
We figure out that this problem is resolved in QChem6.0.