RE: Electronic Structure Programs with QM/MM Shawn Brown https://conferences.xsede.org/c/message_boards/find_message?p_l_id=&messageId=406218 2012-10-24T13:31:02Z 2012-10-24T13:31:02Z

There are several other scalable QC codes that are currently available on XSEDE resources, depending on what type of computation you are doing. Both NWChem and GAMESS have parallel algorithms for a wide array of QC computation types and can produce very good shared and distributed memory performance on such architectures. If you are insistent on using Q-Chem (and for full disclosure, I used to work for Q-Chem), I highly recommend that you contact the company directly and signify your intent. They are quite reasonable to work with and can assist you in getting the software available to you.

Shawn Brown 2012-10-24T13:31:02Z