From owner-chemistry@ccl.net Tue Jun 21 07:34:00 2016 From: "Francisco Adasme-Carre o francisco.adasme:-:gmail.com" To: CCL Subject: CCL:G: Issue with EmpiricalDispersion=GD3BJ on ONIOM Message-Id: <-52247-160620162837-404-NwXtTS/cWcuCtGjinEy0/g!A!server.ccl.net> X-Original-From: "Francisco Adasme-Carre o" Date: Mon, 20 Jun 2016 16:28:36 -0400 Sent to CCL by: "Francisco Adasme-Carre o" [francisco.adasme++gmail.com] Dear CCL subscribers, I'm having problems with the EmpiricalDispersion=GD3BJ keyword in an ONIOM calculation, with the following error: R6DS8: Unable to choose the S8 parameter, IExCor= 0 IXCFnc= 0 ScaHFX= 1.000000 IDFTD=4 Error termination via Lnk1e in /usr/local/gaussian-sse4_2/g09/l301.exe at Fri Jun 17 11:51:30 2016. Job cpu time: 0 days 0 hours 2 minutes 28.9 seconds. File lengths (MBytes): RWF= 107 Int= 0 D2E= 0 Chk= 1 Scr= 1 I'm trying to run QM/MM of the binding site of a protein kinase (a halogenated ligand with three amino acids in the QM region) using the following command line: #p oniom(PBEPBE/aug-cc-pvdz:amber=hardfirst)=EmbedCharge nosymm geom=connectivity test Integral=(Acc2E=12) EmpiricalDispersion=GD3BJ I extracted the QM region into a QM calculation using the same keywords without a problem. I also tested different keyword combinations and location (e.g., EmpiricalDispersion=GD3BJ right after the basis set, before the colon) as I saw in other inputs, but without success. The closest thing I found relating this issue is a post (https://www.researchgate.net/post/Can_anyone_help_me_remove_or_add_Empiricaldispersiongd3_Gaussian09) in ResearchGate, but no definitive solution is given. Using an external program (i.e., mygau) didn't work. Is it perhaps that ONIOM does not allow for such option in the QM region? Best regards, Francisco (francisco.adasme a gmail.com) Talca University 2 Norte 685, Talca, Chile