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While running the trajectories using sharc for Oxazole and Isoxazole, I am getting the error that QM call was not successful. I am doing calculations at SA(4)-CASSCF (8,8) level of theory. On average out of 60 trajectories only 4 to 6 are successful. The others are not even starting. I have tried using different Active Spaces and basis set but the results are same. What could be the possible reasons for this error, any help in this regard would be appreciated. I have attached log files. (No information was printed in QM.err file) output.log QM.log
The text was updated successfully, but these errors were encountered:
Strong problems with CASSCF calculations indicate that your active space might not be chosen in an effective and robust fashion. For oxazole, I have a hard time imagining why you need a CAS(8,8). A simple pi+n active space would be a CAS(8,6) - with the N lone pair and a set of five pi/pi* orbitals. I suggest that you make sure that the active space and number of roots is chosen appropriately. Typically, before starting with SHARC trajectories, you should investigate the critical points on the PESs, optimizing the most important minima and conical intersections, and possibly comparing to a higher level of theory (e.g., CASPT2) to make sure that your PESs are correct. At this step, you would already notice problems with the active space.
Also make sure that you provide correct starting orbital files to the SHARC trajectories.
While running the trajectories using sharc for Oxazole and Isoxazole, I am getting the error that QM call was not successful. I am doing calculations at SA(4)-CASSCF (8,8) level of theory. On average out of 60 trajectories only 4 to 6 are successful. The others are not even starting. I have tried using different Active Spaces and basis set but the results are same. What could be the possible reasons for this error, any help in this regard would be appreciated. I have attached log files. (No information was printed in QM.err file)
output.log
QM.log
The text was updated successfully, but these errors were encountered: