From owner-chemistry@ccl.net Mon Dec 3 00:55:00 2012 From: "Daniel Fernando Coimbra danielfcoimbra()gmail.com" To: CCL Subject: CCL: Gamess ECP problem Message-Id: <-47959-121203005401-18821-bvNxekP5mXUoFpr+u4/7vQ%%server.ccl.net> X-Original-From: Daniel Fernando Coimbra Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 03 Dec 2012 03:53:46 -0200 MIME-Version: 1.0 Sent to CCL by: Daniel Fernando Coimbra [danielfcoimbra++gmail.com] When you are reading a repeated ECP you should not give it again, just the first line, as stated in the manual. $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 $END Em 02/12/2012 16:41, Arik Cohen arikco*fh.huji.ac.il escreveu: > 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 > > -- Daniel Fernando Coimbra Grupo de Estrutura Eletrônica Molecular Departamento de Química Universidade Federal de Santa Catarina From owner-chemistry@ccl.net Mon Dec 3 07:30:00 2012 From: "Hyunbok Lee mutebeat^^gmail.com" To: CCL Subject: CCL:G: Gaussian error - NtrErr called from FIOCnC Message-Id: <-47960-121203072927-3700-upwbb9TZarHH3+Dy6nmO8w]![server.ccl.net> X-Original-From: "Hyunbok Lee" Date: Mon, 3 Dec 2012 07:29:26 -0500 Sent to CCL by: "Hyunbok Lee" [mutebeat^gmail.com] Dear all, I am trying to optimize the geometry and calculate the vibrational frequency of C60 (fullerene) with B3LYP/6-31+G(d,p), Gaussian 09. However, I faced the error message : Error termination in NtrErr: NtrErr called from FIOCnC I didn't fail the same calculation with a 6-31G(d) or 6-311G(d,p) basis set. I think (not confident) it originates from too large size of rwf file during the calculation. When the calculation stopped, it was about 18.0Gb. Is it possible to increase the capacity of rwf file? or, How can I solve this problem? Any advice can be helpful to me. Thanks in advance. From owner-chemistry@ccl.net Mon Dec 3 08:05:00 2012 From: "Paolo Costa paolo.costa_._rub.de" To: CCL Subject: CCL:G: weak interaction among free radicals in order to have triplet state Message-Id: <-47961-121203060526-31560-Dz/DSR6zbs1p1wuH+j+Abw!=!server.ccl.net> X-Original-From: "Paolo Costa" Date: Mon, 3 Dec 2012 06:05:25 -0500 Sent to CCL by: "Paolo Costa" [paolo.costa*o*rub.de] Dear CCL users, I have a question. I would like to simulate the IR spectrum like triplet state of two radicals that interact weakly each others without bond formation. I try to do it but Gaussian gave me one molecule in triplet state ( this molecule arise from the interaction of the two radicals with bonding). How is possible to avoid in Gaussian that these two radicals interact each others without formation of the new bond? Thanks Best regards, Paolo Costa From owner-chemistry@ccl.net Mon Dec 3 09:42:00 2012 From: "Alcides Simao alsimao(_)gmail.com" To: CCL Subject: CCL: Article request Message-Id: <-47962-121203093841-11099-mx7/zdeHAjw+cfpaSTCQpQ()server.ccl.net> X-Original-From: Alcides Simao Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 3 Dec 2012 15:38:35 +0100 MIME-Version: 1.0 Sent to CCL by: Alcides Simao [alsimao() gmail.com] Dear colleagues, Would anyone be so kind as to provide me with athe following article? Canadian Journal of Chemistry, 2011, Vol. 89, No. 8 : pp. 1010-1020 Theoretical investigation of the conformational intricacies and thermodynamic functions of noradrenaline DongJin R. Lee, Natalie J. Galant, Donghoon M. Lee, Sean S.H. Dawson, Vanna Z.Y. Ding, David H. Setiadi, Bela Viskolcz, Imre G. Csizmadia (doi: 10.1139/v11-076) Much grateful! Alcides From owner-chemistry@ccl.net Mon Dec 3 10:16:01 2012 From: "Cina Foroutan-Nejad canyslopus^^yahoo.co.uk" To: CCL Subject: CCL:G: weak interaction among free radicals in order to have triplet state Message-Id: <-47963-121203082003-29940-NXiF5WPR9HXwNjj9BqvbrQ,server.ccl.net> X-Original-From: Cina Foroutan-Nejad Content-Type: multipart/alternative; boundary="435439028-1081814437-1354540792=:33886" Date: Mon, 3 Dec 2012 13:19:52 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: Cina Foroutan-Nejad [canyslopus,+,yahoo.co.uk] --435439028-1081814437-1354540792=:33886 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Paolo,=0A=0AYou almost cannot prevent bond formation if you specify so= me keywords for optimization of structure! Just a question what is spin mul= tiplicity of your system? 1 or 3? Choosing a triplet state may help you to = study your desired system (but to be honest, I cannot guarantee that!).=0A= =0AGood luck,=0ACina=0A=0A=0A=0A________________________________=0A From: P= aolo Costa paolo.costa_._rub.de =0ATo: "Foroutan-N= ejad, Cina " =0ASent: Monday, 3 December 2= 012, 12:05=0ASubject: CCL:G: weak interaction among free radicals in order = to have triplet state=0A =0A=0ASent to CCL by: "Paolo=A0 Costa" [paolo.cost= a*o*rub.de]=0ADear CCL users,=0A=0AI have a question. I would like to simul= ate the IR spectrum like triplet state of two radicals that interact weakly= each others without bond formation.=0AI try to do it but Gaussian gave me = one molecule in triplet state ( this molecule arise from the interaction of= the two radicals with bonding).=0AHow is possible to avoid in Gaussian tha= t these two radicals interact each others without formation of the new bond= ?=0A=0AThanks=0A=0ABest regards,=0A=0APaolo Costa=0A=0A=0A=0A-=3D This is a= utomatically added to each message by the mailing script =3D-=0ATo recover = the email address of the author of the message, please change=0Athe strange= characters on the top line to the ,, sign. You can also=0Alook up the X-Ori= ginal-From: line in the mail header.=0A=0AE-mail to subscribers: CHEMISTRY,,= ccl.net or use:=0A=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_messa= ge=0A=0A=0A=A0 = =A0 =A0=0A=0ASubscribe/Unsu= bscribe: =0A=A0 =A0 =A0=0A=0AB= efore posting, check wait time at: http://www.ccl.net=0A=0AJob: http://www.= ccl.net/jobs =0AConferences: http://server.ccl.net/chemistry/announcements/= conferences/=0A=0ASearch Messages: http://www.ccl.net/chemistry/searchccl/i= ndex.shtml=0A=0A=0A= =A0 =A0 =A0=0A=0ARTFI: http://www.ccl.net/c= hemistry/aboutccl/instructions/ --435439028-1081814437-1354540792=:33886 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Pao= lo,

You almost canno= t prevent bond formation if you specify some keywords for optimization of s= tructure! Just a question what is spin multiplicity of your system? 1 or 3?= Choosing a triplet state may help you to study your desired system (but to= be honest, I cannot guarantee that!).

Good luck,
Cina

From: Paolo Costa paolo.costa_._rub.de &l= t;owner-chemistry,,ccl.net>
To:= "Foroutan-Nejad, Cina " <canyslopus,,yahoo.co.uk> =
Sent: Monday, 3 Decem= ber 2012, 12:05
Subject: CCL:G:= weak interaction among free radicals in order to have triplet state


Sent to CCL by: "Paolo  Costa" [paolo.costa*o*rub= .de]
Dear CCL users,

I have a question. I would like to simulate = the IR spectrum like triplet state of two radicals that interact weakly eac= h others without bond formation.
I try to do it but Gaussian gave me one= molecule in triplet state ( this molecule arise from the interaction of th= e two radicals with bonding).
How is possible to avoid in Gaussian that = these two radicals interact each others without formation of the new bond?<= br>
Thanks

Best regards,

Paolo Costa



-=3D T= his is automatically added to each message by the mailing script =3D-
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--435439028-1081814437-1354540792=:33886-- From owner-chemistry@ccl.net Mon Dec 3 10:52:00 2012 From: "Michel Petitjean petitjean.chiral . gmail.com" To: CCL Subject: CCL: Article request Message-Id: <-47964-121203103547-9920-Jdf3535fKncPWxBbyudtVA*server.ccl.net> X-Original-From: Michel Petitjean Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 3 Dec 2012 16:35:39 +0100 MIME-Version: 1.0 Sent to CCL by: Michel Petitjean [petitjean.chiral]-[gmail.com] May be the author ? Corresponding author: Bela Viskolcz (e-mail: viskolcz : jgypk.u-szeged.hu) http://www.nrcresearchpress.com/doi/abs/10.1139/v11-076#.ULzGERSHR2Q Michel. Michel Petitjean MTi, INSERM UMR-S 973, University Paris 7, 35 rue Helene Brion, 75205 Paris Cedex 13, France. Phone: +331 5727 8434; Fax: +331 5727 8372 E-mail: petitjean.chiral : gmail.com (preferred), michel.petitjean : univ-paris-diderot.fr http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html 2012/12/3 Alcides Simao alsimao(_)gmail.com : > > Sent to CCL by: Alcides Simao [alsimao() gmail.com] > Dear colleagues, > > Would anyone be so kind as to provide me with athe following article? > > Canadian Journal of Chemistry, 2011, Vol. 89, No. 8 : pp. 1010-1020 > > Theoretical investigation of the conformational intricacies and > thermodynamic functions of noradrenaline > DongJin R. Lee, Natalie J. Galant, Donghoon M. Lee, Sean S.H. Dawson, > Vanna Z.Y. Ding, David H. Setiadi, Bela Viskolcz, Imre G. Csizmadia > (doi: 10.1139/v11-076) > > Much grateful! > > Alcides > From owner-chemistry@ccl.net Mon Dec 3 11:27:00 2012 From: "Arne Dieckmann adieckma*gmail.com" To: CCL Subject: CCL:G: Strange energies for Gaussian IRC calculation Message-Id: <-47965-121203102352-31910-629wAeH+bBf9VN3zQ3siSQ_._server.ccl.net> X-Original-From: Arne Dieckmann Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Mon, 3 Dec 2012 07:23:39 -0800 Mime-Version: 1.0 (Mac OS X Mail 6.2 \(1499\)) Sent to CCL by: Arne Dieckmann [adieckma * gmail.com] Hi, this is an interesting error. What happens if you specify the basis set and pseudopotential information again in your IRC input and just read the geometry and force constants from your checkpoint file? Cheers, Arne On Dec 2, 2012, at 7:59 AM, Ivo Jacobs jacobs.ivo]_[gmail.com wrote: > > 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 Jacobshttp://www.ccl.net/chemistry/sub_unsub.shtml> > From owner-chemistry@ccl.net Mon Dec 3 18:31:00 2012 From: "Rupashree Ray shyama.tum+*+gmail.com" To: CCL Subject: CCL:G: need suggestion with CRENBL/S-ECP use in Gaussin09 Message-Id: <-47966-121203182947-26400-PDFeIg+A/R0l5puyy2AnmA]-[server.ccl.net> X-Original-From: "Rupashree Ray" Date: Mon, 3 Dec 2012 18:29:46 -0500 Sent to CCL by: "Rupashree Ray" [shyama.tum|a|gmail.com] Hi, I was trying to use CRENBL/CRENBS ECP in Gaussian 09 for transition metal complexes. The calculations are always leading strange structure and ending with error. Interestingly the same complexes I am able to optimize with LANL2DZ and SDD pseudopotentials. I took the CRENBL/S ECP from https://bse.pnl.gov/bse/portal. Could someone suggest possible options in this case? The input is provided below. Thanks a lot Ray %chk=crenbl-b3lyp.chk %mem=8000mb %nprocs=24 #p Rb3lyp/genecp Opt(maxcycle=100,tight) freq scf=xqc zn-complex using crenbl and mixed basis sets 2 1 C -0.47500 2.87600 1.75500 C 0.01200 2.08700 0.55300 O -0.97000 1.13900 0.11100 O 0.52300 -1.51900 1.03200 O -0.52300 -1.41100 0.11000 C -1.79900 -1.03500 0.54800 C -2.68000 -1.06300 -0.69200 O 1.09000 1.19500 1.04900 O 1.46200 0.25100 0.11000 C 1.76000 -1.05800 0.56500 C 2.68700 -1.03100 1.76600 C 0.42800 2.86400 -0.68700 C 2.22500 -1.80700 -0.67500 O -1.56600 0.34400 1.04300 C -2.23800 -1.85200 1.74900 H -0.34500 3.55400 -0.98700 H 0.62300 2.19700 -1.56700 H 1.35800 3.39100 -0.52300 H -1.35500 3.44000 1.47900 H 0.30000 3.56800 2.05500 H -0.70800 2.22500 2.58200 H 2.89900 -2.04800 2.06700 H 3.61600 -0.55100 1.49100 H 2.24000 -0.50300 2.59300 H 1.55000 -1.64200 -1.55600 H 3.21000 -1.48300 -0.97500 H 2.21700 -2.87600 -0.51200 H -2.89200 -2.07800 -0.99200 H -3.60100 -0.52100 -0.52900 H -2.20000 -0.56100 -1.57300 H -2.28600 -2.89600 1.47300 H -1.55800 -1.72800 2.57600 H -3.22600 -1.52800 2.05000 Zn -0.01100 -0.00700 -1.28100 C O H 0 6-31G(2d) **** ZN 0 ZN-ECP 2 10 D POTENTIAL 4 2 17.70450020 -4.95285416 2 54.37659836 -35.81423950 2 190.26429749 -97.18619537 1 733.55322266 -10.75999069 S-D POTENTIAL 6 2 3.00970006 -25.24020195 2 5.60309982 76.24803925 2 6.86539984 -184.65945435 2 10.42599964 185.51107788 1 2.56110001 14.91602993 0 36.70050049 3.06773496 P-D POTENTIAL 6 2 4.11560011 -28.08492470 2 4.90450001 99.61754608 2 6.25229979 -140.06907654 2 9.47249985 151.88270569 1 5.86420012 -3.59432101 0 34.27420044 5.29285192