From owner-chemistry@ccl.net Sun Dec 2 11:02:01 2012 From: "Ivo Jacobs jacobs.ivo]_[gmail.com" To: CCL Subject: CCL:G: Strange energies for Gaussian IRC calculation Message-Id: <-47956-121202110015-25513-JlIneMCaW8AOmX7tfEcuhw,+,server.ccl.net> X-Original-From: Ivo Jacobs Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sun, 02 Dec 2012 16:59:58 +0100 MIME-Version: 1.0 Sent to CCL by: Ivo Jacobs [jacobs.ivo,+,gmail.com] Hello all, After some time I had the opportunity to investigate my issue (below) further, and I found that the problem is that the pseudopotential information is not loaded from the checkpoint file whenever I do an IRC calculation. Because of that I basically have a lot more electrons, and my energy becomes completely different. If I add the pseudopotential manually, with pseudo=read, the same happens. Is this a known issue for G03? Is there a way around it? Cheers, Ivo On 11/10/12 9:42 PM, Ivo Jacobs jacobs.ivo^gmail.com wrote: > Sent to CCL by: "Ivo Jacobs" [jacobs.ivo[a]gmail.com] > Hello, > > I have started to do some IRC calculations with Gaussian '03, but it gives me very strange results. > I have previously located a transition state, done the frequency analysis, and it's a true saddle point, energy is -1706 Hartree. For the IRC calculation, my input looks like this: > > %NProcShared=4 > %NProcLinda=1 > %mem=2000MB > %chk=checkpnt.chk > #P TEST IRC=(FORWARD,RCFC) B3LYP CHKBASIS GEOM=CHECKPOINT GUESS=READ > > Title > > 0 1 > > This initially seems to work very slowly (SCF needs more than 40 cycles to converge, which is much more than I have typically seen before), but more problematically, the energies are wildly different (-3127 Hartree on the first cycle, same order of magnitude for the later ones). If I do a single point energy starting from the original transition state checkpoint file, the SCF finishes in one cycle with -1706 Hartree, so the problem is not in the checkpoint file. I've tried to repeat the IRC calculation with CalcAll or with CalcFC, and this gives the same problem. Also without using "Guess=Read" the same result is obtained. It looks to me like the initial reading of the guess fails for some reason. Anybody any idea what is going on here? > > Thanks in advance, > Ivo Jacobs> > From owner-chemistry@ccl.net Sun Dec 2 15:31:01 2012 From: "=?ISO-8859-1?Q?Iv=E1n_Cabria?= cabria,,fta.uva.es" To: CCL Subject: CCL:G: Counterpoise calculations of an antiferromagnetic system Message-Id: <-47957-121202130830-27912-+gEolFXpKDC4Q7iroNOiTg++server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Iv=E1n_Cabria?= Content-Type: multipart/alternative; boundary=bcaec52e6009bf00a704cfe2848e Date: Sun, 2 Dec 2012 19:08:23 +0100 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Iv=E1n_Cabria?= [cabria[a]fta.uva.es] --bcaec52e6009bf00a704cfe2848e Content-Type: text/plain; charset=ISO-8859-1 Dear CCL users, I would like to ask how to make counterpoise calculations of an antiferromagnetic system with Gaussian 09. Thanks in advance. Ivan Cabria Departamento de Fisica Teorica Facultad de Ciencias Universidad de Valladolid Campus Miguel Delibes Paseo Belen 7 47011 Valladolid, SPAIN --bcaec52e6009bf00a704cfe2848e Content-Type: text/html; charset=ISO-8859-1 Dear CCL users,

I would like to ask how to make counterpoise calculations of an antiferromagnetic system with Gaussian 09.

Thanks in advance.

Ivan Cabria
Departamento de Fisica Teorica
Facultad de Ciencias
Universidad de Valladolid
Campus Miguel Delibes
Paseo Belen 7
47011 Valladolid, SPAIN


--bcaec52e6009bf00a704cfe2848e-- From owner-chemistry@ccl.net Sun Dec 2 16:06:01 2012 From: "Arik Cohen arikco*fh.huji.ac.il" To: CCL Subject: CCL: Gamess ECP problem Message-Id: <-47958-121202134112-29086-FqCPfZB23ZySwGnzasRVgg(~)server.ccl.net> X-Original-From: "Arik Cohen" Date: Sun, 2 Dec 2012 13:41:11 -0500 Sent to CCL by: "Arik Cohen" [arikco/a\fh.huji.ac.il] Dear Users, The following problem is encountered: -------------- ECP POTENTIALS -------------- **** ERROR READING VARIABLE IZCORE CHECK COLUMN 14 4 ----- F POTENTIAL ----- ....V....1....V....2....V....3....V....4....V....5....V....6....V....7....V....8 EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Sun Dec 2 20:16:30 2012 The following $ECP group was entered: $ECP H-ECP NONE XE-ECP GEN 46 3 4 ----- F POTENTIAL ----- -1.55970502 2 1.01709998 -15.16583157 2 2.86500001 -46.30687714 2 8.77820015 -27.95412636 1 27.58219910 6 ----- S-F POTENTIAL ----- 36.07062149 2 1.21659994 -121.68736267 2 1.43320000 216.33111572 2 1.90880001 -141.30160522 2 2.54670000 14.52881813 1 3.62890005 7.16804600 0 1.17019999 6 ----- P-F POTENTIAL ----- -98.59880066 2 1.30900002 220.61213684 2 1.72119999 -188.76565552 2 2.19219995 32.74736404 2 4.44519997 36.21157455 1 1.00699997 5.22042418 0 17.57859993 6 ----- D-F POTENTIAL ----- -42.51721954 2 0.98509997 140.33753967 2 1.12979996 -187.88984680 2 1.43889999 125.39317322 2 1.84700000 34.53021240 1 6.09460020 7.17969799 0 17.32480049 C-ECP NONE XE-ECP GEN 46 3 4 ----- F POTENTIAL ----- -1.55970502 2 1.01709998 -15.16583157 2 2.86500001 -46.30687714 2 8.77820015 -27.95412636 1 27.58219910 6 ----- S-F POTENTIAL ----- 36.07062149 2 1.21659994 -121.68736267 2 1.43320000 ... Each atom was defined $END is it a space that is missing, etc'? I thank you in advance for your help Arik