From owner-chemistry@ccl.net Thu Feb 4 03:07:01 2016 From: "JPD djukic_+_unistra.fr" To: CCL Subject: CCL:G: bimetallic catalyst Message-Id: <-52005-160204030457-25852-211/E4RG/R+KAJ4vvrMxKg||server.ccl.net> X-Original-From: JPD Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Thu, 4 Feb 2016 09:04:38 +0100 Mime-Version: 1.0 (1.0) Sent to CCL by: JPD [djukic%x%unistra.fr] Dear colleague, perhaps should you check the spin state of the product and make sure that unrestricted spin conditions are not necessary by any chance. Without further info on the metal-metal relationship (distance, nature and oxidation states) it is hard to help you further... Good luck. jpd Envoyé de mon iPhone > Le 3 févr. 2016 à 23:20, "Michael Morgan michaelmorgan937{:}gmail.com" a écrit : > > > Sent to CCL by: "Michael Morgan" [michaelmorgan937~!~gmail.com] > Hi Lara, > > Maybe you can try QM/MM (for example ONIOM in Gaussian) to include some > solvent molecules in your calculations to see if things change. > > Cheers, > Michael > > -----Original Message----- >> From: owner-chemistry+michaelmorgan937==gmail.com-*-ccl.net > [mailto:owner-chemistry+michaelmorgan937==gmail.com-*-ccl.net] On Behalf Of > Lara Kabaln l.kabalan|-|ucl.ac.uk > Sent: Monday, February 1, 2016 4:18 AM > To: Morgan, Michael > Subject: CCL: bimetallic catalyst > > > Sent to CCL by: "Lara Kabaln" [l.kabalan * ucl.ac.uk] Dear All, > > I am trying to study the synthesise of a bimetallic complex from its two > metal complexes. The problem is that I am getting with B3LYP and wb97xd an > endothermic reaction in gas phase while it is experimentally exothermic, I > also tried in solution using cpmc model the problem is that one of the metal > complex does not want to converge. Your helps are greatly appreciated, > > Regards, > > Larahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Thu Feb 4 21:07:00 2016 From: "Maria Belen Camarada maria.belen.camarada|,|gmail.com" To: CCL Subject: CCL:G: oniom, gaussian does not read extra parameters Message-Id: <-52006-160204210101-17145-JxdQqDEPHOrmLz8VHmPItg|-|server.ccl.net> X-Original-From: "Maria Belen Camarada" Date: Thu, 4 Feb 2016 21:01:00 -0500 Sent to CCL by: "Maria Belen Camarada" [maria.belen.camarada|-|gmail.com] Im trying to run a QM/MM simulation. However, when I try to run the simulation with gaussian, the program does not recognize the extra parameters not included in the FF. Does anyone know how can I solve this problem? The .gjf file has the extra parameters after connectivity in this way: %mem=3000MB %nprocshared=4 #p oniom(pm3:amber=hardfirst) nosymm geom=connectivity iop(2/15=3) test opt=quadmac ONIOM inputfile 11 1 -1 1 -1 1 N-N3--0.202000 -1 -0.44500000 16.22000000 24.12400000 L H-H-0.312000 -1 0.47700000 16.61900000 24.07300000 L H-H-0.312000 -1 -0.30100000 15.40900000 24.70100000 L C-CT--0.012000 -1 -1.27100000 17.40400000 24.57300000 L H-HP-0.100000 -1 -0.63600000 18.22000000 24.97800000 L ... VDW CX 1.91 0.01094 VDW 2C 1.91 0.10940 VDW NH 1.8240 0.1700 VDW C3 1.9080 0.1094 VDW CD 1.9080 0.08600 VDW ND 1.8240 0.17000 VDW CL 1.9480 0.26500 HrmStr1 N3 CX 318.7 1.4720 HrmStr1 CX HP 340.0 1.0900 HrmStr1 CX CT 310.00 1.5260 HrmStr1 CX C 350.8 1.4860