From chemistry-request@ccl.net Sun May 25 22:43:17 2003 Received: from t12mail.lanl.gov (t12mail.lanl.gov [128.165.22.99]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h4Q2hGKY026921 for ; Sun, 25 May 2003 22:43:17 -0400 Received: from strontium.lanl.gov (strontium.lanl.gov [128.165.22.138]) by t12mail.lanl.gov (8.11.1 PATCHED 03/04/03/8.11.1) with ESMTP id h4Q2h9Z07149; Sun, 25 May 2003 20:43:09 -0600 (MDT) Date: Sun, 25 May 2003 20:44:03 -0600 From: Artem Masunov Reply-To: Artem.Masunov[at]LANL.gov To: makowskm[at]chemia.uj.edu.pl cc: chemistry[at]ccl.net Subject: CCL: SAC-CI in Gaussian03 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Marcin, First, SAC ground state is not just the reference determinant, it includes correlation corrections. You must specify the target state, even if you do not do any excited states. In your case it is TargetState(SpinState=Singlet,Symmetry=1,Root=0) Check your single point output, there is only one symmetry with Root=0 which is your ground state (may not be Symmetry=1, thouth). BTW, do not bother reading HF guess, unlike some correlated methods it is the default reference. Instead, try using LMO=PM, you will probably get a better total energy with localized reference. hope this helps, Artem ________________________________________________________ From: Date: Fri, 16 May 2003 08:59:11 +0200 (CEST) Subject: SAC-CI in Gaussian03 Dear CCLers, I have a problem with using SAC-CI method included in Gaussian03 suite. I am interested in geometry optimization of the ground state using this method, but until now all of my tries of preparing an appropriate input failed. My input looked like this: %chk=/tmp1/ucmakows/benosnz_sac #P SAC-CI(SACOnly)/cc-pVDZ opt GFinput IOP(6/7=3) Guess(Read) Geom=AllCheck where checkpoint file is from previous RHF optimization It resulted in: Must specify TargetState for gradients. Error termination via Lnk1e in /usr_ext1/gaussian03/g03/l923.exe at Thu May 15 16:46:24 2003. Job cpu time: 0 days 0 hours 32 minutes 4.5 seconds. File lengths (MBytes): RWF= 7059 Int= 0 D2E= 0 Chk= 8 Scr= 1 > From my previous experiments it looked like that TargetState option is addressed to excited states not a ground(reference) one. May anyone give any suggestion what the route section should be? Thanks in advance, -- Marcin Makowski Ph.D. student in Theoretical Chemistry, Jagellonian University From chemistry-request@ccl.net Sun May 25 17:36:34 2003 Received: from mx3.trentu.ca (mx3.trentu.ca [192.75.12.4]) by server.ccl.net (8.12.8/8.12.8) with SMTP id h4PLaYbc022274 for ; Sun, 25 May 2003 17:36:34 -0400 Received: (qmail 21588 invoked by uid 504); 25 May 2003 21:36:34 -0000 Received: from elewars$at$trentu.ca by mx3.trentu.ca by uid 501 with qmail-scanner-1.14 (fsecure: 4.15/4370/2003-05-23/2003-05-23. 2003-05-22/ Clear:. Processed in 1.683073 secs); 25 May 2003 21:36:34 -0000 X-Qmail-Scanner-Mail-From: elewars$at$trentu.ca via mx3.trentu.ca X-Qmail-Scanner: 1.14 (Clear:. Processed in 1.683073 secs) Received: from unknown (HELO trentu.ca) (209.42.101.30) by mx3.trentu.ca with SMTP; 25 May 2003 21:36:32 -0000 Message-ID: <3ED13822.7574AE3E$at$trentu.ca> Date: Sun, 25 May 2003 17:39:46 -0400 From: elewars X-Mailer: Mozilla 4.79 [en] (WinNT; U) X-Accept-Language: en MIME-Version: 1.0 To: Ian Hovell , chemistry$at$ccl.net Subject: Re: CCL:Connect 2 benzene rings...response References: <216FE3CA3D4DD611AE2600105AD16BDFD56B39$at$correio.cetem.gov.br> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit 2003 May 25 Your input geometry may be very unreasonable. These two inputs worked for two conformations of 1,3-diphenylpropane: Job A %Mem=100000000 # HF/3-21G Opt Freq Maxdisk=15360MB Input: AM1 C2v geom, from Spartan 0 1 1 -1.241010290 0.903776794 1.938881085 6 -1.249270531 0.000000000 1.271973970 1 -1.241010290 -0.903776794 1.938881085 6 0.000000000 0.000000000 0.410572400 1 0.000000000 0.903409493 -0.253767730 1 0.000000000 -0.903409493 -0.253767730 6 1.249270531 0.000000000 1.271973970 1 1.241010290 -0.903776794 1.938881085 1 1.241010290 0.903776794 1.938881085 6 -2.484999158 0.000000000 0.442026205 6 -4.813611907 0.000000000 -1.114165346 6 -3.073490496 -1.207864494 0.049087094 6 -3.073490496 1.207864494 0.049087094 6 -4.232257155 1.206757827 -0.725491295 6 -4.232257155 -1.206757827 -0.725491295 1 -2.617289915 -2.161244012 0.354269820 1 -2.617289915 2.161244012 0.354269820 1 -4.688402119 2.160053311 -1.029984345 1 -4.688402119 -2.160053311 -1.029984345 1 -5.727851430 0.000000000 -1.724877991 6 2.484999158 0.000000000 0.442026205 6 4.813611907 0.000000000 -1.114165346 6 3.073490496 1.207864494 0.049087094 6 3.073490496 -1.207864494 0.049087094 6 4.232257155 -1.206757827 -0.725491295 6 4.232257155 1.206757827 -0.725491295 1 2.617289915 2.161244012 0.354269820 1 2.617289915 -2.161244012 0.354269820 1 4.688402119 -2.160053311 -1.029984345 1 4.688402119 2.160053311 -1.029984345 1 5.727851430 0.000000000 -1.724877991 ------------- Job B %Mem=100000000 # HF/3-21G Opt Freq Maxdisk=15360MB Input: Cs AM1 geom, from Spartan 0 1 1 -2.486823707 0.901065715 -1.592388051 6 -1.856616446 0.000000000 -1.357759066 1 -2.486823707 -0.901065715 -1.592388051 6 -1.539688848 0.000000000 0.130012492 1 -2.011278002 -0.900970675 0.605478714 1 -2.011278002 0.900970675 0.605478714 6 -0.057517836 0.000000000 0.449089342 1 0.422452318 0.903581634 -0.015640355 1 0.422452318 -0.903581634 -0.015640355 6 -0.670483028 0.000000000 -2.256900799 6 1.522675490 0.000000000 -4.001744955 6 -0.116261192 -1.207604139 -2.699467663 6 -0.116261192 1.207604139 -2.699467663 6 0.974963589 1.206535361 -3.566549049 6 0.974963589 -1.206535361 -3.566549049 1 -0.546790656 -2.161506960 -2.360356542 1 -0.546790656 2.161506960 -2.360356542 1 1.403344754 2.159970019 -3.908715479 1 1.403344754 -2.159970019 -3.908715479 1 2.382581871 0.000000000 -4.686806439 6 0.181316043 0.000000000 1.918642975 6 0.639375729 0.000000000 4.681834186 6 0.297794198 -1.207655734 2.616877104 6 0.297794198 1.207655734 2.616877104 6 0.525504882 1.206703321 3.991842624 6 0.525504882 -1.206703321 3.991842624 1 0.210133594 -2.160893009 2.074828720 1 0.210133594 2.160893009 2.074828720 1 0.616375950 2.159940014 4.532720469 1 0.616375950 -2.159940014 4.532720469 1 0.819525572 0.000000000 5.766371229 ========= With G98W on a Pentium 4 with Windows NT and 1 GB of RAM job A took 5.0 min for opt and 22.3 min for freqs; job B took 10.4 min for opt and 31.9 min for freqs. The results were: A, E = -574.14522, no imag. freqs; B, E = -574.13710, one imag freq for rotation about the central C-C. E. Lewars ========== Ian Hovell wrote: > Dear CCLers, > If you connect two aromatic rings with a short hydrocarbon chain (3 carbons) > and put it to optimise using HF/3-21g in gaussian98 it does not finish. > There must be a simple explaination but I can't see it at the moment. > Any ideas? > Ian Hovell - Ph.D. > NUCLEO DE MODELAGEM MOLECULAR-NMM > Centro de Tecnologia Mineral - CETEM > Ministerio da Cijncia e da Tecnologia- MCT > Avenida Ipj, No 900 - Cidade Universitaria > Ilha do Fundco Rio de Janeiro RJ Brasil > CEP 21941-590 > tel 00 55 (xx) 3865 - 7216 > Fax 00 55 (xx) 22602837 ou 2290-4286 > e-mail hovell$at$cetem.gov.br > > -= This is automatically added to each message by mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your Subject: line > and send your message to: CHEMISTRY$at$ccl.net > > Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST$at$ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > If your mail is bouncing from CCL.NET domain send it to the maintainer: > Jan Labanowski, jkl$at$ccl.net (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ From chemistry-request@ccl.net Sun May 25 21:49:16 2003 Received: from t12mail.lanl.gov (t12mail.lanl.gov [128.165.22.99]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h4Q1nFbc025471 for ; Sun, 25 May 2003 21:49:15 -0400 Received: from strontium.lanl.gov (strontium.lanl.gov [128.165.22.138]) by t12mail.lanl.gov (8.11.1 PATCHED 03/04/03/8.11.1) with ESMTP id h4Q1n7Z07074; Sun, 25 May 2003 19:49:08 -0600 (MDT) Date: Sun, 25 May 2003 19:50:02 -0600 From: Artem Masunov Reply-To: Artem.Masunov$at$LANL.gov To: chemistry$at$ccl.net cc: jorge$at$bilbo.edu.uy Subject: RE: PCM cavity problems Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Jorge, Explicit water molecules in your system are probably too far from the solute to form a countinuous cavity by tesseration methods. Try IPCM instead of PCM, isodensity surface does not usually have this problem. Artem ________________________________________________________ From: "Jorge S. Gancheff" Date: Thu, 22 May 2003 13:53:28 -0300 Subject: PCM cavity problems Hello, I=B4m working with some Re(V) complexes using DFT in aqueous solution = (Gaussian 98, Rev. A11). I=B4m using the PCM method to simulate the = presence of the solvent. Although I have using this method succesfully, = when the system include explicit water molecules, in some cases, the = calculation aborted giving the following message: Cycle 1 Pass 1 IDiag 1: TESSERA: too many vertices in a tessera Error termination via Lnk1e in = /usr/local/fbscapp/g98_A.11.3/g98/l502.exe. Job cpu time: 0 days 1 hours 3 minutes 56.9 seconds. File lengths (MBytes): RWF=3D 94 Int=3D 0 D2E=3D 0 Chk=3D 2 = Scr=3D 1 The problem seems to be independent of the cavity geometry. =20 I`m using several cavity: from PENTAKISDODECAHEDRA (with 60 initial = tesserae, by default) to TETRAHEDRA (with 4 initial tesserae).=20 =20 Can anybody help me? Sincerely, =20 Jorge=20 =20 M.Sc. Jorge S. Gancheff jorge$at$bilbo.edu.uy From chemistry-request@ccl.net Sat May 24 10:21:17 2003 Received: from mail.uvigo.es (mail.uvigo.es [193.146.32.91]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h4OEKabc009398 for ; Sat, 24 May 2003 10:21:06 -0400 Received: from mail.uvigo.es (localhost [127.0.0.1]) by mail.uvigo.es (8.12.9/8.12.1) with ESMTP id h4OEKZ4m030635 for ; Sat, 24 May 2003 16:20:35 +0200 Received: from correo.uvigo.es (correo.uvigo.es [193.146.32.68]) by mail.uvigo.es (8.12.9/8.12.1) with ESMTP id h4OEKYZm030625 (version=TLSv1/SSLv3 cipher=EDH-RSA-DES-CBC3-SHA bits=168 verify=NOT) for ; Sat, 24 May 2003 16:20:35 +0200 Received: from correo (correo [193.146.32.68]) by correo.uvigo.es (8.12.9/8.12.5) with ESMTP id h4OEKXPs003503; Sat, 24 May 2003 16:20:34 +0200 Date: Sat, 24 May 2003 16:20:33 +0200 (CEST) From: Carlos Silva Lopez X-X-Sender: To: Tapas Kar cc: CCL Subject: Re: CCL:MNDO/PM3/AM1 parameters for Transition metals In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by server.ccl.net id h4OELlbc009416 Hello Spartan, from wavefunction inc. has developed a PM3 method including transition metals. Hope it helps _-_-_-_-_-_-_-_-_-_-_-_- Carlos Silva Lspez Dept. Qummica Organica Universidade de Vigo Phone:0034 986812226 -_-_-_-_-_-_-_-_-_-_-_-_