From owner-chemistry@ccl.net Thu Jul 10 05:02:00 2014 From: "Nuno Alexandre Guerreiro Bandeira nuno.bandeira|,|ist.utl.pt" To: CCL Subject: CCL:G: CASPT2 in Gaussian Message-Id: <-50316-140710044228-21533-mpnnPQq8pbjI8iPlhYI9kA[*]server.ccl.net> X-Original-From: Nuno Alexandre Guerreiro Bandeira Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Thu, 10 Jul 2014 08:42:20 +0000 MIME-Version: 1.0 Sent to CCL by: Nuno Alexandre Guerreiro Bandeira [nuno.bandeira[*]ist.utl.pt] As it is stated in the Gaussian manual the method is called CASMP2 whereas what you want is CASPT2. Different programs have different methods each with a differently defined zeroth order hamiltonian/wavefunction. Read their manuals to check the original reference of the multi-reference treatment. Gaussian has CASMP2 GAMESS(US) has MRMP2 MOLCAS has CASPT2 ORCA has NEVPT2 Best wishes, Nuno > Sent to CCL by: "Kelsey Janik" [kelsey.janik,,richmond.edu] > Dear CCL community, > I'm interested in performing a CASPT2 calculation on the excited > state of a > pyrimidine cation. Is running a CASSCF calculation in Gaussian using > the MP2 > keyword exactly equivalent to this, or would I be better off > performing my > calculations using Molpro instead? From owner-chemistry@ccl.net Thu Jul 10 08:02:00 2014 From: "Matthias Rupp matthias.rupp..unibas.ch" To: CCL Subject: CCL:G: Gaussian09 NMR calculation fails for ethylene Message-Id: <-50317-140710052607-32155-7OQuqEKcYY1+vZFjKH8l9Q^server.ccl.net> X-Original-From: "Matthias Rupp" Date: Thu, 10 Jul 2014 05:26:06 -0400 Sent to CCL by: "Matthias Rupp" [matthias.rupp:_:unibas.ch] Gaussian09 Rev D01 fails to calculate NMR shielding tensors for ethylene (see below for input). Geometry was relaxed before using "PBE1PBE/tzVP opt". Adding keyword "nosymmetry" did not help. Error message is "Logic error in ASyTop". Gaussian03 Rev D02 succeeds. Does anyone know what the problem is here? Kind regards, Matthias Rupp # PBE1PBE/tzVP nmr ethylene 0 1 6 0. 0.661966 0. 6 0. -0.661966 0. 1 -0.923311 1.231832 0. 1 0.923311 1.2318330000000002 0. 1 -0.923311 -1.231832 0. 1 0.923311 -1.231832 0. From owner-chemistry@ccl.net Thu Jul 10 10:19:00 2014 From: "Sergio Galembeck segalemb#%#usp.br" To: CCL Subject: CCL:G: Gaussian09 NMR calculation fails for ethylene Message-Id: <-50318-140710100819-27018-W/BwuGD2N3j0tWThM3hSEg===server.ccl.net> X-Original-From: Sergio Galembeck Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Thu, 10 Jul 2014 11:10:13 -0300 Mime-Version: 1.0 (Mac OS X Mail 7.3 \(1878.6\)) Sent to CCL by: Sergio Galembeck [segalemb###usp.br] Dear Matthias, I executed your job, and it finished normally. You probably need to increase maximum disk and/or the meximum memory: %mem=xxxGB and/or # maxdisk=yyyGB I suggest to contact Gaussian to explain what kind of error is that. Best regards, Sergio On 10/07/2014, at 06:26, Matthias Rupp matthias.rupp..unibas.ch wrote: > > Sent to CCL by: "Matthias Rupp" [matthias.rupp:_:unibas.ch] > > Gaussian09 Rev D01 fails to calculate NMR shielding tensors for ethylene (see below for input). > > Geometry was relaxed before using "PBE1PBE/tzVP opt". > Adding keyword "nosymmetry" did not help. > Error message is "Logic error in ASyTop". > Gaussian03 Rev D02 succeeds. > > Does anyone know what the problem is here? > > Kind regards, > Matthias Rupp > > > # PBE1PBE/tzVP nmr > > ethylene > > 0 1 > 6 0. 0.661966 0. > 6 0. -0.661966 0. > 1 -0.923311 1.231832 0. > 1 0.923311 1.2318330000000002 0. > 1 -0.923311 -1.231832 0. > 1 0.923311 -1.231832 0.> > From owner-chemistry@ccl.net Thu Jul 10 11:18:00 2014 From: "Matthias Rupp matthias.rupp~!~unibas.ch" To: CCL Subject: CCL:G: Gaussian09 NMR calculation fails for ethylene Message-Id: <-50319-140710111652-14910-1WV6HfCJSye/E7MjP9raEg*_*server.ccl.net> X-Original-From: Matthias Rupp Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 10 Jul 2014 17:16:45 +0200 MIME-Version: 1.0 Sent to CCL by: Matthias Rupp [matthias.rupp() unibas.ch] Dear Sergio, thanks for running it. Increasing mentioned settings had no effect. Maybe its a version problem. I'll forward it to the people at Gaussian. Kind regards, Matthias On 2014-07-10 16:10, Sergio Galembeck segalemb#%#usp.br wrote: > Sent to CCL by: Sergio Galembeck [segalemb###usp.br] > Dear Matthias, > > I executed your job, and it finished normally. You probably need to increase maximum disk and/or > the meximum memory: > %mem=xxxGB > and/or > # maxdisk=yyyGB > > I suggest to contact Gaussian to explain what kind of error is that. > > Best regards, > > Sergio > From owner-chemistry@ccl.net Thu Jul 10 15:35:00 2014 From: "Jonathan Sheehan jonathan.sheehan|,|gmail.com" To: CCL Subject: CCL: Gaussian09 NMR calculation fails for ethylene Message-Id: <-50320-140710151044-7241-h6P+rXqnKPKWX/+o5pWWbA__server.ccl.net> X-Original-From: Jonathan Sheehan Content-Type: text/plain; charset=UTF-8 Date: Thu, 10 Jul 2014 14:10:39 -0500 MIME-Version: 1.0 Sent to CCL by: Jonathan Sheehan [jonathan.sheehan%gmail.com] Hi Mattias, I noticed that your fourth cartesian coordinate looks unusually long: On Thu, Jul 10, 2014 at 4:26 AM, Matthias Rupp matthias.rupp..unibas.ch wrote: > 0 1 > 6 0. 0.661966 0. > 6 0. -0.661966 0. > 1 -0.923311 1.231832 0. > 1 0.923311 1.2318330000000002 0. > 1 -0.923311 -1.231832 0. > 1 0.923311 -1.231832 0. When I remove the nine extra 0 characters, the job runs without error for me (same G09 version). Were those digits intentional, or perhaps added accidentally? -- Jonathan Sheehan, Ph.D. Computational Structural Biology Vanderbilt Univ. Ctr. for Struct. Biol. 5137 MRB3, 465 21st Avenue S. Nashville, TN 37232-8755 615-936-2516