Did anyone worked on calling DMRG block using Q-CHEM?
I believe that support for DMRG was ended as of Q-Chem 5.4.2.
Thank you for your reply. Could you please tell me how to call DMRG program? I can use an older version of QCHEM.
I will have to leave that one to someone else, sorry. I think the reason that support was deprecated is that DMRG was never very tightly integrated. I have not used it myself, I’m going off of the change log for v. 5.4.2.