From jkl@ccl.net Thu Jul 24 04:33:58 2003 -0400 Return-Path: From: "Roma Oakes" To: Subject: Re: CCL:Crystal structure vs geometry optimised structure Date: Thu, 24 Jul 2003 09:33:30 +0100 Message-ID: Hi Noel Before carrying out a frequency calc it is essential that you have optimised the geometry at the same level of theory. Therefore you can start with either your crystal structure or your previously optimised structure. Regards Roma > -----Original Message----- > From: Computational Chemistry List [mailto:chemistry-request=at=ccl.net]On > Behalf Of noel.oboyle2=at=mail.dcu.ie > Sent: 23 July 2003 08:28 > To: chemistry=at=ccl.net > Subject: CCL:Crystal structure vs geometry optimised structure > > > Hello CCLers, > I intend to carry out DFT calculations on inorganic complexes. In > some cases > I have crystal structures available. > > Is it better to use crystal structures as a starting point for energy and > frequency calculations, or to use DFT-optimised structures? > (where the DFT-optimised > structure is in excellent agreement with the crystal structure) > > Thanks, > Noel O'Boyle > Han Vos Research Group, > Dublin City University. > > Roma E. Oakes Postgraduate Student School of Chemistry The Queen's University of Belfast David Keir Building Stranmillis Rd Belfast BT9 5AG Tel: (+)44 (0)28 91821021 Email: r.oakes=at=qub.ac.uk Home Page - http://home.btconnect.com/reoakes From chemistry-request@ccl.net Thu Jul 24 08:57:56 2003 Received: from f1n1.spenet.wfu.edu (f1n1.sp2net.wfu.edu [152.17.8.11]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6OCvtSK005427 for ; Thu, 24 Jul 2003 08:57:55 -0400 Received: from wfu.edu (swofford-2003.computer.wfu.edu [152.17.118.48]) by f1n1.spenet.wfu.edu (8.11.6p2/8.11.6) with ESMTP id h6OCvrX77016; Thu, 24 Jul 2003 08:57:53 -0400 Message-ID: <3F1FD7D0.1070705..at..wfu.edu> Date: Thu, 24 Jul 2003 08:57:52 -0400 From: Robert Swofford Organization: Wake Forest - Chemistry Department User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.3) Gecko/20030312 X-Accept-Language: en-us, en MIME-Version: 1.0 To: help..at..gaussian.com, CCL Listserv Subject: CCL: RESTARTing a CCSD(T) single-point energy job? Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Good Morning! I set up a CCSD(T) single-point energy calc with G98, but did not allocate enough wall-clock time, and the job was terminated at the 17th iteration of the CCSD portion: Iteration Nr. 17 ********************** Singles A-vector converged to 5.0316673D-06 Singles A-vector converged to 1.0738713D-05 The Euclidean norm of the A-vectors is 2.1184504D-05 The Euclidean norm of the A-vectors is 3.4549371D-05 The Euclidean norm of the A-vectors is 1.5473974D-04 RLE energy= -0.6473577697 DE(CORR)= -0.64735733D+00 E(CORR)= -0.15785476749D+03 NORM(A)= 0.11213281D+01 I saved the chk file, and *thought* I should be able to resubmit the job with a RESTART keyword, but I could not find an acceptable syntax. My original route card is as follows: #P uccsd(t)/6-311+g(d,p) Geom=allcheck guess=(read,mix) Should including RESTART in the route have worked? Or perhaps adding Guess=(...,RESTART) - or perhpas both? Thanks for your help. Bob Swofford -- Robert L. Swofford Professor of Chemistry Wake Forest University Winston-Salem, NC 27109-7486 swofford..at..wfu.edu http://www.wfu.edu/~swofford/ (336)-758-4490 Telephone (336)-758-4656 FAX From chemistry-request@ccl.net Wed Jul 23 21:34:16 2003 Received: from mx4.trentu.ca (mx4.trentu.ca [192.75.12.5]) by server.ccl.net (8.12.8/8.12.8) with SMTP id h6O1YGSK017945 for ; Wed, 23 Jul 2003 21:34:16 -0400 Received: (qmail 24220 invoked by uid 504); 24 Jul 2003 01:34:16 -0000 Received: from elewars/at/trentu.ca by mx4.trentu.ca by uid 501 with qmail-scanner-1.16 ( Clear:. Processed in 0.027393 secs); 24 Jul 2003 01:34:16 -0000 X-Qmail-Scanner-Mail-From: elewars/at/trentu.ca via mx4.trentu.ca X-Qmail-Scanner: 1.16 (Clear:. Processed in 0.027393 secs) Received: from unknown (HELO trentu.ca) (209.42.101.30) by mx4.trentu.ca with SMTP; 24 Jul 2003 01:34:16 -0000 Message-ID: <3F1F3852.D3BDD4EA/at/trentu.ca> Date: Wed, 23 Jul 2003 21:37:22 -0400 From: elewars X-Mailer: Mozilla 4.79 [en] (WinNT; U) X-Accept-Language: en MIME-Version: 1.0 To: noel.oboyle2/at/mail.dcu.ie, chemistry/at/ccl.net Subject: Re: CCL:Crystal structure vs geometry optimised structure References: <3EFBE2180001614B/at/hawk.dcu.ie> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit 2003 July 23 Hello, It is probably not a good idea to use experimental geometries for freq calc's, because freq calc's are strictly valid only at the geometry obtained by the same method as the freq calc. Thus a B3LYP/6-31G* freq calc should be done on a geometry obtained by a B3LYP/6-31G* optimization. Since your freq jobs are likely to be about as long or longer than any geom optimizations, you probably won't lose very much time by doing the optimizations first. Another problem with crystal structures is that they may differ significantly from the isolated molecule structures that I presume you will use for your freq jobs (you won't use a crystal lattice as input, I guess); but you took account of this by saying "where the DFT...is in excellent agreement..." It would be interesting to do some freq calc's on both DFT-opt and experimental structures and see how much they differ. But conventional wisdom is that the DFT-opt structures are the ones to use. If you didn't want freqs, just relative energies of isomers, you could do single-point calculations (much faster than optimizations) on the experimental structures. Again, it might be interesting to compare relative energies based on the experimental and the DFT-opt structures. E. Lewars ========== noel.oboyle2/at/mail.dcu.ie wrote: > Hello CCLers, > I intend to carry out DFT calculations on inorganic complexes. In some cases > I have crystal structures available. > > Is it better to use crystal structures as a starting point for energy and > frequency calculations, or to use DFT-optimised structures? (where the DFT-optimised > structure is in excellent agreement with the crystal structure) > > Thanks, > Noel O'Boyle > Han Vos Research Group, > Dublin City University. > > -= 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 Wed Jul 23 18:54:32 2003 Received: from ultra.chem.ucsb.edu (ultra.chem.ucsb.edu [128.111.114.119]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6NMsVSK013398 for ; Wed, 23 Jul 2003 18:54:31 -0400 Received: from localhost (localhost [127.0.0.1]) by ultra.chem.ucsb.edu (Postfix) with ESMTP id 63DC850353; Wed, 23 Jul 2003 15:54:30 -0700 (PDT) Received: from ultra.chem.ucsb.edu ([127.0.0.1]) by localhost (ultra [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 23055-10; Wed, 23 Jul 2003 15:54:29 -0700 (PDT) Received: by ultra.chem.ucsb.edu (Postfix, from userid 3016) id 80B9D50351; Wed, 23 Jul 2003 15:54:29 -0700 (PDT) Received: from localhost (localhost [127.0.0.1]) by ultra.chem.ucsb.edu (Postfix) with ESMTP id 788411707D0; Wed, 23 Jul 2003 15:54:29 -0700 (PDT) Date: Wed, 23 Jul 2003 15:54:29 -0700 (PDT) From: John Bushnell To: noel.oboyle2/at/mail.dcu.ie Cc: chemistry/at/ccl.net Subject: Re: CCL:Crystal structure vs geometry optimised structure In-Reply-To: <3EFBE2180001614B/at/hawk.dcu.ie> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Virus-Scanned: by amavisd-new For doing frequency calculations, you will want to use the DFT optimized structures, as the calculation won't be very meaningful otherwise. You should only be calculating frequencies at a minimum. If your DFT structures are in excellent agreement with your crystal structures, you are probably better off using the DFT optimized structures for energy comparisons as well. Of course, if in certain cases your DFT optimized structures were fundamentally different from the crystal structures, the DFT energy comparison might not make much sense if you are trying to examine the energetic differences between your (crystal) samples. Hope that helps - John On Wed, 23 Jul 2003 noel.oboyle2/at/mail.dcu.ie wrote: > Hello CCLers, > I intend to carry out DFT calculations on inorganic complexes. In some cases > I have crystal structures available. > > Is it better to use crystal structures as a starting point for energy > and frequency calculations, or to use DFT-optimised structures? (where > the DFT-optimised structure is in excellent agreement with the crystal > structure) > > Thanks, > Noel O'Boyle > Han Vos Research Group, > Dublin City University. > > > > > -= 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 Thu Jul 24 12:56:22 2003 -0400 Return-Path: Received: from vsmtp2.tin.it (vsmtp2.tin.it [212.216.176.222]) by ccl.net (8.11.6+Sun/8.11.6/OSC 2.1) with ESMTP id h6OGuLg11316 for ; Thu, 24 Jul 2003 12:56:22 -0400 (EDT) Received: from ims1b.cp.tin.it (212.216.176.58) by vsmtp2.tin.it (7.0.019) id 3F17B3730027857B for chemistry.-at-.ccl.net; Thu, 24 Jul 2003 18:56:19 +0200 Received: from [192.168.70.226] by ims1b.cp.tin.it with HTTP; Thu, 24 Jul 2003 18:56:19 +0200 Date: Thu, 24 Jul 2003 18:56:19 +0200 Message-ID: <3F1662620000CF3D.-at-.ims1b.cp.tin.it> From: sa.cosco.-at-.virgilio.it Subject: Adding counterions on a protein To: chemistry.-at-.ccl.net Dear All Does anybody know if there is an efficient script to add counterions on a protein in a random way? Actually, I tried to perform it with InsightII and Sybyl scripts but they have been constructed for nucleotides. Would it be possible to get scripts properly modified for proteins working with InsightII or Sybyl programs? Thanks in advance for your help. Best regards Sandro From chemistry-request@ccl.net Thu Jul 24 23:11:38 2003 Received: from guanine.cgl.ucsf.edu (socrates.cgl.ucsf.edu [169.230.27.3]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6P3Bc47001032 for ; Thu, 24 Jul 2003 23:11:38 -0400 Received: from localhost (socrates.cgl.ucsf.edu [169.230.27.3]) by adenine.cgl.ucsf.edu (8.12.9/8.12.9/GSC1.16) with ESMTP id h6OKQAt0985323 for ; Thu, 24 Jul 2003 13:26:10 -0700 (PDT) Date: Thu, 24 Jul 2003 13:26:10 -0700 (PDT) From: Pradipta Bandyopadhyay To: chemistry[at]ccl.net Subject: mol2 files with swiss-pdb viewer!! Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I am trying to open a mol2 file of a ligand using swiss-pdb viewer. Somehow it is showing only one atom. My mol2 file came from a DOCK calculation. Has anyone done this? I guess there is something is wrong with my mol2 file. I can provide the mol2 file if necessary. I would appreciate any help. Pradipta From chemistry-request@ccl.net Thu Jul 24 23:20:16 2003 Received: from deakin.edu.au (l-hestia.its.deakin.edu.au [128.184.136.2]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6P3KE47001089 for ; Thu, 24 Jul 2003 23:20:15 -0400 Received: from [128.184.88.161] (128-184-88-161.bcs.deakin.edu.au [128.184.88.161]) by deakin.edu.au (8.12.9/8.12.9) with ESMTP id h6P3K7kg028132; Fri, 25 Jul 2003 13:20:09 +1000 Mime-Version: 1.0 X-Sender: lim@128.184.136.2 Message-Id: In-Reply-To: References: Date: Fri, 25 Jul 2003 13:21:50 +1000 To: chemistry[at]ccl.net From: "Kieran F Lim (Lim Pak Kwan)" Subject: Re: CCL:Crystal structure vs geometry optimised structure Cc: noel.oboyle2[at]mail.dcu.ie Content-Type: multipart/alternative; boundary="============_-1153019180==_ma============" X-Spam-Checker-Version: l-hestia SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) X-Spam-Level: (hits=-0.6 required=5.0) --============_-1153019180==_ma============ Content-Type: text/plain; charset="iso-8859-1" ; format="flowed" Content-Transfer-Encoding: quoted-printable Dear Noel >On Wed, 23 Jul 2003 noel.oboyle2[at]mail.dcu.ie wrote: > >=20 > Hello CCLers, >=20 > I intend to carry out DFT calculations on inorganic complexes. In=20 >some cases >=20 > I have crystal structures available. >=20 > >=20 > Is it better to use crystal structures as a starting point for energy >=20 > and frequency calculations, or to use DFT-optimised structures? (wher= e >=20 > the DFT-optimised structure is in excellent agreement with the crysta= l >=20 > structure) There have been some papers -- eg by Buntine at University of Adelaide and one by my co-workers -- in which the difference between the energies of the (optimised) gas-phase structures and those of the crystal structures are interpreted as crystal packing energy costs. eg: J. Beckmann, K. Jurkschat, M. Sch=FCrmann, D. Dakternieks, A. E. K. Lim=20 and K. F. Lim, "Comparison of the flexibility of eight-membered=20 tetrasiloxane and stannasiloxane rings: A crystallographic and=20 computational study", Organometallics, 2001, 20 (24), 5125-5133=20 =20 =2E Kieran ------------------------------------------------------------ =20 Dr Kieran F Lim Biol. and Chemical Sciences =20 (Lim Pak Kwan) Deakin University =20 ph: + [61] (3) 5227-2146 Geelong VIC 3217 =20 fax: + [61] (3) 5227-1040 AUSTRALIA =20 mobile phone: 0438 350 259 (within Australia) =20 mailto:lim[at]deakin.edu.au http://www.deakin.edu.au/~lim ------------------------------------------------------------ --============_-1153019180==_ma============ Content-Type: text/enriched; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear Noel On Wed, 23 Jul 2003 noel.oboyle2[at]mail.dcu.ie wrote: > Hello CCLers, > I intend to carry out DFT calculations on inorganic complexes. In some cases > I have crystal structures available. >=20 > Is it better to use crystal structures as a starting point for energy > and frequency calculations, or to use DFT-optimised structures? (where > the DFT-optimised structure is in excellent agreement with the crystal > structure) There have been some papers -- eg by Buntine at University of Adelaide and one by my co-workers -- in which the difference between=20 the energies of the (optimised) gas-phase structures and those of the crystal structures are interpreted as crystal packing energy costs. eg: GenevaJ. Beckmann, K. Jurkschat, M. Sch=FCrmann, D. Dakternieks, A. E. K. Lim and K. F. Lim, "Comparison of the flexibility of eight-membered tetrasiloxane and stannasiloxane rings: A crystallographic and computational study", Organometallics, 2001, 20 (24), 5125-5133 <. Kieran ------------------------------------------------------------ Dr Kieran F Lim Biol. and Chemical Sciences =20 (Lim Pak Kwan) Deakin University =20 ph: + [61] (3) 5227-2146 Geelong VIC 3217 =20 fax: + [61] (3) 5227-1040 AUSTRALIA =20 mobile phone: 0438 350 259 (within Australia) =20 mailto:lim[at]deakin.edu.au http://www.deakin.edu.au/~lim=20 ------------------------------------------------------------ --============_-1153019180==_ma============-- From chemistry-request@ccl.net Thu Jul 24 22:45:12 2003 Received: from bureau6.utcc.utoronto.ca (bureau6.utcc.utoronto.ca [128.100.132.16]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6P2jC47000944 for ; Thu, 24 Jul 2003 22:45:12 -0400 Received: from mditdell.mdit.utoronto.ca ([128.100.251.12] HELO MditDell ident: IDENT-NOT-QUERIED [port 1246]) by bureau6.utcc.utoronto.ca with SMTP id <464323-5363>; Thu, 24 Jul 2003 14:37:07 -0400 From: "William Wei" To: "CCLers" Subject: Add hydrogens before MS in DOCK? Date: Thu, 24 Jul 2003 14:38:20 -0500 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2727.1300 Dear CCLers, I am little confused after I saw "Docking Task Flowchart". It is said before "Grid" we need to add hydrogens, How about before "MS"? If hydrogens are not there, the molecular surface is not correct. So we need to add hydrogens before "ms" or "dms", am I correct? The surface we get from "showsphere", what is its' format? How can we "SEE" it? Is it different with connolly surface? Thank you for your attention and have a good day, William ------------------------- William Wei Faculty of Pharmacy 19 Russell Street Toronto, ON. M5S 2S2 Tel: 1-416-946-8469 Fax: 1-416-978-8511 Email: william[at]phm.utoronto.ca william.wei[at]utoronto.ca From chemistry-request@ccl.net Thu Jul 24 12:11:33 2003 Received: from webmail.Stanford.EDU (webmail.Stanford.EDU [171.64.12.24]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6OGBXSK011288 for ; Thu, 24 Jul 2003 12:11:33 -0400 Received: (from wwwd@localhost) by webmail.Stanford.EDU (8.12.9/8.12.9) id h6OGBWxA024988; Thu, 24 Jul 2003 09:11:32 -0700 (PDT) X-Authentication-Warning: webmail.Stanford.EDU: wwwd set sender to gorelsky[at]stanford.edu using -f To: Rick Muller Subject: Re: CCL:Atomic Orb. Coefficients in a Molecular Orbital analysis Date: Thu, 24 Jul 2003 09:11:32 -0700 From: "S. I. Gorelsky" Cc: Diego Venegas-Yazigi , chemistry[at]ccl.net Message-ID: <1059063092.3f2005343231d[at]webmail.stanford.edu> References: <44A6EB3A-BD45-11D7-AB62-000A95823962[at]sandia.gov> In-Reply-To: <44A6EB3A-BD45-11D7-AB62-000A95823962[at]sandia.gov> X-Mailer: Stanford Webmail v1.1.6 17-June-2002 MIME-Version: 1.0 Content-Type: text/plain Content-Transfer-Encoding: 8bit There is a program which will do it for you automatically. Please check www.obbligato.com/software/aomix/ It will process both Jaguar and Gaussian 98/03 output files. Quoting Rick Muller : > You need to multiply by the elements of the overlap matrix. For > orbital > index i and basis function indices a and b: > > 1 = Sum_ab c_ia*S_ab*c_ib > > R. > On Tuesday, July 22, 2003, at 09:22 PM, Diego Venegas-Yazigi wrote: > > > Dear CCLers > > I am interested in a Molecular Orbital composition analysis. I > did > > Single Point calculations in Jaguar 4.2 and Gaussian 98 for Linux > Rev > > A.9 > > and in both calculations the sum of the squared coefficients > (atomic > > orbital > > coefficients) is not equal to 1, it is a different value for each > MO. > > My > > question is how to normalise each MO to get a total sum (of the > > squared AO > > coefficients) equal to 1 (one). > > Thanks a lot to all > > > > Diego Venegas-Yazigi > > > > > > _________________________________________________ > > Dr. Diego Venegas Yazigi > > Postdoctoral Researcher > > New Magnetic Materials Laboratory > > Centre for the Advanced and Interdisciplinary > > Research in Material Science (CIMAT) > > Olivos 1007, Of. 313, Independencia, 8380492 > > Santiago, CHILE > > ----- > > W Ph. : 56 (2) 678-2801 > > Mobile : 56 (9) 841-8497 > > _________________________________________________ > > > > > > > > > > > > > > > > > > > --------------------------------------------------------------------- -- > > > ----- > > ---- > > > > > > > > > > > > > > To send e-mail to subscribers of CCL put the string CCL: on your > > Subject: line > > > > Send your subscription/unsubscription requests to: > > CHEMISTRY-REQUEST[at]ccl.net > > HOME Page: http://www.ccl.net | Jobs Page: > http://www.ccl.net/jobs > > > > > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- > > > +-+ > > > > > > > > > > > > > Rick Muller > rmuller[at]sandia.gov > > > > > -= 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) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- +-+ > > > > > > Dr. S.I. Gorelsky Department of Chemistry, Stanford University Box 155, Mudd Bldg., 333 Campus Drive, Stanford, California 94305-5080 U.S.A. Fax: (650) 723-0553 Phone: (650) 723-0041 http://www.stanford.edu/~gorelsky/ From chemistry-request@ccl.net Thu Jul 24 14:06:48 2003 Received: from f1n1.spenet.wfu.edu (f1n1.sp2net.wfu.edu [152.17.8.11]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6OI6lSK014591 for ; Thu, 24 Jul 2003 14:06:47 -0400 Received: from wfu.edu (swofford-2003.computer.wfu.edu [152.17.118.48]) by f1n1.spenet.wfu.edu (8.11.6p2/8.11.6) with ESMTP id h6OI6lX115808 for ; Thu, 24 Jul 2003 14:06:47 -0400 Message-ID: <3F202036.5060104[at]wfu.edu> Date: Thu, 24 Jul 2003 14:06:46 -0400 From: Robert Swofford Organization: Wake Forest - Chemistry Department User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.3) Gecko/20030312 X-Accept-Language: en-us, en MIME-Version: 1.0 To: CCL Listserv Subject: CCL: Re: RESTARTing a CCSD(T) job.... Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Thanks to several who suggested adding SCF=RESTART to the route. Unfortunately, G98 does not just pick up a CCDS(T) single-point energy where it left off. The final lines of the logfile are: (Enter /opt/gaussian98-a.11.4/g98/l401.exe) SCF N**3 symmetry information disabled. Initial guess natural orbitals from previous density. Error retrieving densities from rwf 20603 LenDen= 22052 but Length= 11027. Error termination via Lnk1e in /opt/gaussian98-a.11.4/g98/l401.exe. Job cpu time: 0 days 0 hours 0 minutes 6.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 7 Scr= 1 So just having the .chk file is not enough. The impression is that a restart of such a single-point energy calc *might* work if all the rwf files were still available (all 11Gb of them!), but alas, the job script politely cleans up after itself and deletes those. The only solution I could come up with was just to run the job again, using the .chk from the stopped job. The new job then had to run through all 25-30 iterations of CCSD(T) calc again. Oh, well. Bob -- Robert L. Swofford Professor of Chemistry Wake Forest University Winston-Salem, NC 27109-7486 swofford[at]wfu.edu http://www.wfu.edu/~swofford/ (336)-758-4490 Telephone (336)-758-4656 FAX