From chemistry-request@server.ccl.net Fri Apr 4 09:02:45 2003 Received: from cirse.saclay.cea.fr ([132.166.192.127]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h34E2jq01895 for ; Fri, 4 Apr 2003 09:02:45 -0500 Received: from argiope.saclay.cea.fr (argiope.saclay.cea.fr [132.166.192.108]) by cirse.saclay.cea.fr (8.12.9/CEAnet-Internet.1.0) with ESMTP id h34E2i3B010490 for ; Fri, 4 Apr 2003 16:02:45 +0200 (MEST) Received: from muguet.saclay.cea.fr (unverified) by argiope.saclay.cea.fr (Content Technologies SMTPRS 4.3.6) with ESMTP id for ; Fri, 4 Apr 2003 15:56:50 +0200 Received: from mirabeau.saclay.cea.fr (mirabeau.saclay.cea.fr [132.166.189.103]) by muguet.saclay.cea.fr (8.12.9/CEAnet-Interne.1.0) with ESMTP id h34E2ilO002488 for ; Fri, 4 Apr 2003 16:02:44 +0200 (MEST) Received: by mirabeau.saclay.cea.fr with Internet Mail Service (5.5.2653.19) id <2GFSS62J>; Fri, 4 Apr 2003 15:56:32 +0200 Message-ID: <3808A7D2DCEAD6118B630090272872650146D7@azurite.saclay.cea.fr> From: VITORGE Pierre 094605 To: "'chemistry@ccl.net'" Subject: memory limits for G98W Date: Fri, 4 Apr 2003 16:02:42 +0200 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) 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 h34E2jq01898 Is it possible to use more than 250Mb memory with Windows versions of Gaussian 98 ? I have tried %mem=300 and more, and the result was clearly only about 250Mb was used, while I have now 1500Mb on my PC (NT4).. Pierre Vitorge CEA DEN Saclay DPC/SECR/LSRM & UMR 8587 (CEA-CNRS-Universite d'Evry) Bât.391 Pe.40a 91191 Gif sur Yvette cedex France tel.(+33) 169-08-32-65, secr.: (+33)169-08-32-50, fax:(+33)169-08-32-42 pierre.vitorge@cea.fr http://perso.club-internet.fr/vitorgen/pierre/pierre.html From chemistry-request@server.ccl.net Thu Apr 3 18:31:13 2003 Received: from aguila.dti.udec.cl ([152.74.16.63]) by server.ccl.net (8.11.6/8.11.0) with SMTP id h33NVCq16181 for ; Thu, 3 Apr 2003 18:31:12 -0500 Received: (qmail 10477 invoked from network); 3 Apr 2003 23:31:11 -0000 Received: from andes.dpi.udec.cl (HELO udec.cl) ([127.0.0.1]) (envelope-sender ) by 0 (qmail-ldap-1.03) with SMTP for ; 3 Apr 2003 23:31:11 -0000 Message-ID: <3E8CC442.9040308@udec.cl> Date: Thu, 03 Apr 2003 20:31:14 -0300 From: "Dr. Antonio Buljan" User-Agent: Mozilla/5.0 (Macintosh; U; PPC; en-US; rv:1.0.1) Gecko/20020823 Netscape/7.0 X-Accept-Language: en,pdf MIME-Version: 1.0 To: chemistry@ccl.net Subject: geometry optimization with CAS Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Dear Netters... I want to optimize the geometry of a diatomic molecule using CASSCF (implemented in Gaussian98). Seems easy, but it is not. I tried with the following input: %chk=file.chk #T HF/cc-pVDZ sp 0 1 H F 1 0.9 --Link1-- %chk=file.chk #T CAS(6,10)/cc-pVDZ scf=(tight, maxcycle=100) opt guess=read 0 1 H F 1 r r=0.9 And with this, I obtain only garbage. The program turn crazy :-) Some suggestion? Cheers... Antonio Buljan From chemistry-request@server.ccl.net Thu Apr 3 17:14:25 2003 Received: from CLEMSON.EDU ([130.127.28.87]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h33MEPq14026 for ; Thu, 3 Apr 2003 17:14:25 -0500 Received: from JANUS.clemson.edu (130-127-133-43.wireless.clemson.edu [130.127.133.43]) (authenticated (0 bits)) by CLEMSON.EDU (8.11.6p2/8.11.6) with ESMTP id h33MEBB03565 (using TLSv1/SSLv3 with cipher DES-CBC3-SHA (168 bits) verified NO) for ; Thu, 3 Apr 2003 17:14:12 -0500 (EST) Message-Id: <5.1.0.14.2.20030403171349.02e00db8@mail.clemson.edu> X-Sender: ss@mail.clemson.edu X-Mailer: QUALCOMM Windows Eudora Version 5.1 Date: Thu, 03 Apr 2003 17:14:13 -0500 To: chemistry@ccl.net From: Steve Stuart Subject: SETCA 2003 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed We are pleased to announce the 32nd annual meeting of SETCA (the Southeast Theoretical Chemistry Association), to be held on May 23-24, 2003 at Clemson University, in Clemson, South Carolina. This is an energetic, regional conference devoted to all areas of theoretical chemistry, including electronic structure, statistical mechanics, quantum dynamics, and atomistic modeling. The list of confirmed speakers at this date includes: Don Brenner, NC State Lev Gelb, Washington Univ in St Louis Robert Harrison, Oak Ridge Natl Lab Robert Hinde, Univ of Tennessee Steve Rick, Univ of New Orleans Fritz Schaefer, Univ of Georgia Brian Space, Univ of South Florida Greg Tschumper, Univ of Mississippi There will also be a number of contributed talks, and a poster session on Friday afternoon. The conference will run all day on Friday, May 23rd, and until noon on Saturday, May 24. Student contributions (graduate and undergraduate) are welcome. The registration is $50, which includes the conference banquet on Friday evening. More information can be found on the conference web site, . A flyer suitable for posting or distribution can be found at . Please feel free to distribute this message or the announcement flyer to any interested parties. For more information, please see the web site, or contact the conference organizers (contact information below). We are looking forward to seeing you in Clemson in late May. Best regards, -Steve Stuart and Grant Goodyear Organizers, SETCA 2003 Department of Chemistry Clemson University Clemson, SC 29634 (864)656-3065 (864)656-6613 (fax) From chemistry-request@server.ccl.net Thu Apr 3 16:59:28 2003 Received: from antivirus1.its.rochester.edu ([128.151.57.50]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h33LxSq12753 for ; Thu, 3 Apr 2003 16:59:28 -0500 Received: from antivirus1.its.rochester.edu (localhost [127.0.0.1]) by antivirus1.its.rochester.edu (8.12.9/8.12.4) with ESMTP id h33LxOHs016647 for ; Thu, 3 Apr 2003 16:59:25 -0500 (EST) Received: from mail.rochester.edu (mail1.ats.rochester.edu [128.151.224.31]) by antivirus1.its.rochester.edu (8.12.9/8.12.4) with SMTP id h33LxK2b016637 for ; Thu, 3 Apr 2003 16:59:20 -0500 (EST) Received: from frenkel.chem.rochester.edu (frenkel.chem.rochester.edu [128.151.195.84]) by mail.rochester.edu (8.12.9/8.12.1) with ESMTP id h33LxJl2003672 for ; Thu, 3 Apr 2003 16:59:19 -0500 (EST) Content-Type: text/plain; charset="us-ascii" From: wei Reply-To: weiz@mail.rochester.edu Organization: university of rochester To: chemistry@ccl.net Subject: a question about designing partial charges for charmm calculation Date: Thu, 3 Apr 2003 16:56:50 -0500 User-Agent: KMail/1.4.1 MIME-Version: 1.0 Message-Id: <200304031656.50450.weiz@mail.rochester.edu> Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h33LxSq12754 Dear all: I have a pdb file for a chromophore by hand for which I need to set the partial charges of the atoms. it will be used for a charmm calculation. the question is if I want to use the charges from QM calculation, seems like I need to do some modification for the results in order to use them in charmm. could somebody tell me how can I do it? I will really appreciate it. All the Best Wei Zhuang From chemistry-request@server.ccl.net Thu Apr 3 11:02:41 2003 Received: from smtp.pace.edu ([198.105.44.9]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h33G2bG30309; Thu, 3 Apr 2003 11:02:37 -0500 Received: from fsmail.pace.edu (198.105.44.46) by smtp.pace.edu (LSMTP for Windows NT v1.1b) with SMTP id <0.AAE4B090@smtp.pace.edu>; Thu, 3 Apr 2003 11:00:48 -0500 Date: Thu, 3 Apr 2003 11:02:31 -0500 Message-Id: <200304031102.AA5964344@fsmail.pace.edu> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii From: "Frank Marchese" Reply-To: X-Sender: To: , "Computational Chemistry List" Subject: Autostereographic Displays X-Mailer: Hi All, This autostereographic technology is sold by a number of companies: Dynamic Digital Depth http://www.ddd.com/index.asp Stereographics http://www.stereographics.com/products/synthagram/synthagram.htm Dimension Technologies, Inc. http://www.dti3d.com/products.asp 4d Vision http://www.4d-vision.de SeeReal Technologies http://www.seereal.com/EN/products.en.htm Autostereo technology works by slicing multiple images vertically into individual bands and interleaving these bands into a final image. This image is viewed through a lentiule so that each eye only sees one set of bands. Here are some questions you may want to ask about the technology: 1. Does the display work both as a standard 2D display and 3D display? For example, SeeReal Technologies only works in 3D. 2. What video cards are needed to support the display? 3. Is the technology plug-and-play and does it work in real-time? Some autostereo displays use standard stereo-pairs, i.e. two perspective views, one for each eye (e.g. SeeReal Technologies). They are compatible with existing stereographic applications. For example, according to the SeeReal website, their LCD display works with Accelerys Viewer Pro. It also seems that if the software supports stereo shutter glasses via OpenGL , then it should work with any molecular graphics program that does so, such as VMD, Pymol, Cache, etc. Other systems require more than two views: 4D-Vision (8 views) and StereoGraphics (9 views). These systems allow for looking around objects and for multiple users. The downsides are: a. lack of compatibility with existing stereo-content b. need of multiple cameras: 7 to 9 cameras (virtual or real) c. not real-time, because the the images from each view are preprocessed be interleaved into a final picture; then are show using a viewer. SeeReal's technology obviates these problems by using eye tracking technology. As the viewer moves in front of the screen, an eye tracker mounted atop the display keeps track of eye positions, the software then updates the image for the current viewer location, essentially by sliding the bands into the correct viewing position. The possible downside to this technology is that it is correct for only one viewer. 4. How much detail can you afford to lose? Interleaving of images means fewer pixels per view. For example, interleaving two images to fit on a 1280x1024 display means that each image is 640x1024. Using more images means further degredation of detail. Yet resolution is increasing. Some of the newer autostereo LCD display systems work at 1600x1200. Finally, both the Stereographics and SeeReal website give good descriptions of the technology. Here are some interesting websites and papers: http://atwww.hhi.de/~blick/3-D_Display/3-d_display.html http://www.evl.uic.edu/paper/pdf/autostereography.pdf http://www.mrl.nyu.edu/publications/autostereo/spie2001.pdf At this moment in time, no stereo 3D technology is perfect, but it is fun to play with the all the technology. Have Fun! Dr. Francis T. Marchese Professor Dept. of Computer Science Pace University NY, NY 10038 ---------- Original Message ---------------------------------- From: rcompton@accelrys.com Date: Thu, 3 Apr 2003 08:41:38 +0000 >Hi, >You might want to take a look at http://www.dresden3d.com too. >Kind regards, >Richard. >___________________________ > >Mr Richard Compton >Regional Director >Accelrys Ltd. >334 Cambridge Science Park >Cambridge >CB4 0WN > >Office Tel. +44 1223 228 500 >Office Fax. +44 1223 228 501 >Direct Tel. +44 1223 228 546 >Mobile +44 7740 029 611 > >Web. http://www.accelrys.com >Email. rcompton@accelrys.com >____________________________ > >MedChem Awareness Day > >Accelrys is delighted to invite you to our free MedChem Awareness Day >events being held May 1 and May 2 at our Cambridge office. > >Each one day event will focus on visualization, communication and >computational methods that enable medicinal chemists and other bench >scientists to design better lead candidates for synthesis. >Topics to be discussed include ligand-receptor interactions, pharmacophore >modelling, overlaying molecules, ADME/property prediction, database >searching, and improving drug discovery through team collaboration. > >To sign-up for the event, please register at >http://www.accelrys.com/seminars/med_chem_03/ > > > > >"Mark Thompson" >Sent by: "Computational Chemistry List" >02/04/2003 14:16 > > To: "Konstantin Kudin" , >, > cc: > Subject: CCL:Report from the ACS in New Orleans > > >Konstantin, > >The company was Dynamic Digital Depth Inc (www.ddd.com) >The DDD VP that was at the booth was Robert Mannino (rmannino@ddd.com) > >Mark > >================================= >Mark Thompson, Ph.D. >Planaria Software >PO Box 55207 >Seattle, WA 98155 > >http://www.arguslab.com >FAX: 206-440-3305 >================================= > >> -----Original Message----- >> From: Computational Chemistry List [mailto:chemistry-request@ccl.net]On >> Behalf Of Konstantin Kudin >> Sent: Tuesday, April 01, 2003 1:58 PM >> To: h.rzepa@ic.ac.uk; chemistry@ccl.net >> Subject: CCL:Report from the ACS in New Orleans >> >> >> Dear colleagues >> >> I'd like to find out what was the company that >> presented the 3D technology described below. >> >> I stopped by at the same booth, and was quite >> impressed by the demo they had. They showed a clip >> converted into a pseudo-3D from flat images and it >> looked not as good as true 3D but better than 2D. >> The modelling part was good too. >> >> I talked to the presenter briefly, and he mentioned >> that he actually was from a different company (not >> Fujitsu). Unfortunately, I did not write down the >> name, and can't remember what the company was. >> >> Anybody remembers/knows what was the company with >> that 3D technology? >> >> Thanks! >> >> Konstantin >> >> > ---------- Forwarded message ---------- >> > Date: Fri, 28 Mar 2003 13:02:57 +0000 >> > From: "Rzepa, Henry" >> > To: chemweb@ic.ac.uk >> > Subject: Report from the ACS in New Orleans >> > >> > Its been a few years since I did one of these >> > reports from an ACS >> > meeting, but one item in particular caught my (and >> > a lot of other ) eyes. >> > >> > CAChe were displaying LCD panel monitors which >> > display true 3D images >> > WITHOUT any need for glasses. The technology >> > apparently comes in four >> > flavours, each vying for market, which is a good >> > omen for costs, which are >> > expected to come spiraling down over the next 12 >> > months. >> > >> > The largest display is a 40" (@$17,000), a 20" (@ >> > around $8000) and most >> > interestingly, a laptop to be released later this >> > year. The effects were remarkable, >> > although the depth of stereo vision is probably not >> > (yet) as impressive as dedicated >> > Crystaleyes systems >> > >> > Currently, it does need software drivers (openGL) >> > and so specific software >> > must be enabled. The CAChe software is so, and I >> > gather a Powerpoint >> > enabled 3D display is on the cards; I argued for >> > enabling the Weh browser, >> > perhaps Mozilla/Netscape will do it? >> > >> > >From what we saw, and with the predictions, it does >> > seem that any serious >> > molecular modeller or anyone interested in the 3D >> > properties of molecules >> > will be buying themselves these 3D LCD panels >> > routinely in a years time >> > or so! >> > >> > Apparently, a demonstration might be on the cards >> > at Heathrow Airport on April >> > 24. Anyone who is seriously interested in attending >> > should contact >> > Magda Karabon for free registration at + 48 12 429 >> > 43 45 or ccs@fqspl.com.pl >> > -- >> > >> > Henry Rzepa. >> > +44 (0870) 132 3747 (eFax) >> > http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, >> > Imperial College London, SW7 2AZ, UK. >> > >> > >> > chemweb: A list for Chemical Applications of the >> > Internet. >> > To post to list: mailto:chemweb@ic.ac.uk >> > Archived as: >> > http://www.lists.ic.ac.uk/hypermail/chemweb/ >> > To (un)subscribe, mailto:majordomo@ic.ac.uk the >> > following message; >> > (un)subscribe chemweb >> > List coordinator, Henry Rzepa >> > (mailto:rzepa@ic.ac.uk) >> > >> > >> > >> > -= This is automatically added to each message by >> > mailing script =- >> > CHEMISTRY@ccl.net -- To Everybody | >> > CHEMISTRY-REQUEST@ccl.net -- To Admins >> > Ftp: ftp.ccl.net | WWW: >> > http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net >> > >> > >> > >> > >> > >> >> >> __________________________________________________ >> Do you Yahoo!? >> Yahoo! Tax Center - File online, calculators, forms, and more >> http://platinum.yahoo.com >> >> >> CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- >> To Admins >> Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: >> jkl@ccl.net >> >> >> >> >> >> > > >CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To >Admins >Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: >jkl@ccl.net > > > > > > > > > >-= This is automatically added to each message by mailing script =- >CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins >Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > > _______________________________________________________________________ Sent via Pace University's WebMail system at fsmail.pace.edu From chemistry-request@server.ccl.net Fri Apr 4 12:25:31 2003 Received: from mx3.trentu.ca ([206.248.118.2]) by server.ccl.net (8.11.6/8.11.0) with SMTP id h34HPVq08773 for ; Fri, 4 Apr 2003 12:25:31 -0500 Received: (qmail 10837 invoked by uid 504); 4 Apr 2003 17:25:07 -0000 Received: from elewars@trentu.ca by mx3.trentu.ca by uid 501 with qmail-scanner-1.14 (fsecure: 4.15/4370/2003-04-02/2003-04-02. 2003-04-02/ Clear:. Processed in 0.763473 secs); 04 Apr 2003 17:25:07 -0000 X-Qmail-Scanner-Mail-From: elewars@trentu.ca via mx3.trentu.ca X-Qmail-Scanner: 1.14 (Clear:. Processed in 0.763473 secs) Received: from unknown (HELO trentu.ca) (206.248.117.30) by mx3.trentu.ca with SMTP; 4 Apr 2003 17:25:06 -0000 Message-ID: <3E8DC0C1.EBD01565@trentu.ca> Date: Fri, 04 Apr 2003 12:28:33 -0500 From: elewars X-Mailer: Mozilla 4.79 [en] (WinNT; U) X-Accept-Language: en MIME-Version: 1.0 To: VITORGE Pierre 094605 , chemistry@ccl.net Subject: Re: CCL:memory limits for G98W References: <3808A7D2DCEAD6118B630090272872650146D7@azurite.saclay.cea.fr> Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit 2003 April 4 Hello, re getting more than 250 MB of memory with G98 and Windows: try this approach %chk=orthogC14C2B3LYP %Mem=100000000 %rwf=a,240mw,b,240mw,c,240mw,d,240mw,e,240mw,f,240mw,g,240mw,h,-1 # B3LYP/6-31G* Opt(MaxCycle=99) Freq Maxdisk=15360MB Orthogene. Input: HF/6-31G* C2 geom from G98 0 1 C1 0.000000 0.000000 -0.188870 C2 0.000000 0.000000 1.154665 C3 -0.392195 -1.552878 1.204606 H4 -0.465391 -1.997515 2.196470 etc, etc This should give you 800 MB (100 000 000 W, 100 MW) of memory (and incidentally 15360 MB of disk scratch space, from the %rwf line) with Windows NT (and other Windows versions?). Assuming the resources are physically there. Maybe you can increase the %Mem to more than 100000000 too. E. Lewars ========= VITORGE Pierre 094605 wrote: > Is it possible to use more than 250Mb memory with Windows versions of > Gaussian 98 ? > I have tried %mem=300 and more, and the result was clearly only about 250Mb > was used, while I have now 1500Mb on my PC (NT4).. > > Pierre Vitorge > CEA DEN Saclay DPC/SECR/LSRM & UMR 8587 (CEA-CNRS-Universite d'Evry) > Bât.391 Pe.40a > 91191 Gif sur Yvette cedex > France > tel.(+33) 169-08-32-65, secr.: (+33)169-08-32-50, fax:(+33)169-08-32-42 > pierre.vitorge@cea.fr > http://perso.club-internet.fr/vitorgen/pierre/pierre.html > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net From chemistry-request@server.ccl.net Fri Apr 4 11:35:54 2003 Received: from celebris04.cetem.gov.br ([200.20.105.10]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h34GZrq31181 for ; Fri, 4 Apr 2003 11:35:53 -0500 Received: by correio.cetem.gov.br with Internet Mail Service (5.5.2653.19) id ; Fri, 4 Apr 2003 13:42:06 -0300 Message-ID: <216FE3CA3D4DD611AE2600105AD16BDFD56AFC@correio.cetem.gov.br> From: Ian Hovell To: "'chemistry@ccl.net'" Subject: Problems with convergence - Summary Date: Fri, 4 Apr 2003 13:42:06 -0300 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" Dear CCLers, Monday last I asked a question to the group about the use of scipcm in g98w over the fact that it wouldn't converge. The replies that came back seemed to indicate that there was a bug in this version with this calculation. So after attempting the work a rounds kindly suggested by the group and failing in all cases I wrote to the Gaussian help people who replied the same day with the solution. I have pasted their reply below. Let me also publicly apologise for suggesting that there was a bug in g98W. I may have an old user's reference which is the second edition. ++++++++++++++++++++++++++++++++ Dear Dr. Hovell, There is not a bug in g98, but rather a change in the default behaviour. You can get the same results as from g94 with g98 by specifying a few extra options. I am appending my SCI-PCM frequently-asked questions entry which explains some of the extra input options available. If this does not help, let me know and I'll try to help. Regards, Jim Hess P.S. the difference between g98 and g94 is the scaling of polarisation charges - how to change this behaviour is explained below. ++++++++++++++++++++++++++ James Hess, Ph.D. Customer Support Scientist Gaussian, Inc. e-mail: help@gaussian.com ++++++++++++++++++++++++++ SCI-PCM frequently asked questions (1/30/02) Q. I've tried scrf=(scipcm,solvent=dichloromethane) and scrf=(scipcm,dielectric=8.93), but I always get the same result as when I don't specify the solvent. What's wrong with my input? A. The "solvent=" option is only valid for PCM methods such as DPCM, CPCM, and IEFPCM. The "dielectric=" option is only valid for Dipole (Onsager) model. For the SCI-PCM model, the input consists of a single line specifying the dielectric constant of the solvent and an optional isodensity value (the default for the latter is 0.0004). For example: #p pbe1pbe/6-31G* opt scrf=scipcm test ethene in dichloromethane 0 1 C C,1,CC H,1,CH,2,HCC H,1,CH,2,HCC,3,180.,0 H,2,CH,1,HCC,3,180.,0 H,2,CH,1,HCC,4,180.,0 CC=1.31477 CH=1.07363 HCC_1.8867 8.93 0.0004 Q. My SCI-PCM calculations always crash with the error: WARNING! Serious error in surface integrals. It is probable that some of the solute is outside the cavity and/or parts of the cavity surface cannot be reached from the origin. Try more integration points or a different set of integration origins. Surface Problems in SciFoc How do I add more integration points? A. There are several possible causes for this error and not all solutions involve the use of additional integration points. 1) You are using an effective core potential basis set. The combination of an ecp basis set and scrf=scipcm is problematic and not recommended. There is no reliable workaround at this time. 2) You are using a revision of G98 prior to Rev. A.11 and therefore the default behavior is to scale the polarization charges. This procedure is problematic and is no longer the default in Rev. A.11. To turn off scaling in earlier revisions requires some extra input on the same line as the dielectric constant and isodensity value. The following input is an example: #p pbe1pbe/6-31G* opt scrf=scipcm test ethene in dichloromethane 0 1 C C,1,CC H,1,CH,2,HCC H,1,CH,2,HCC,3,180.,0 H,2,CH,1,HCC,3,180.,0 H,2,CH,1,HCC,4,180.,0 CC=1.31477 CH=1.07363 HCC_1.8867 8.93 0.0004 302 1 3 F 0 The allowed values on the above line are summarized below: Input: Epsi Cont IPhi ITheta ISurf NoPrun IScal e.g. : 78.3 0.0004 40 20 3 F 0 --------------------------------------------------- Epsi = Dielectric constant of solvent Cont = Value of isodensity surface in atomic units. 0.0004 au is recommended and the default. IPhi = Number of phi values for numerical surface integration, or number of points in a Lebedev grid. Default is 302. ITheta = Number of theta Values for numerical surface integration, 1 to use a Lebedev grid, which is the default. ISurf = Whether to do surface integrals using a single origin (2) or piecewise, using Becke grids (3). 3 is most general and the default, but 2 is faster for convex cavities. NoPrun = Whether to not prune out close points in conductor scaled calculations. Default is False. Internally DoPrun = .not.NoPrun IScal = Whether to scale the polarization charges. 0=no. 1=yes, scale negative and positive charges separately and uniformly so that the total polarization charge equals -(1-1/epsi) times the charge of the solute molecule. This corresponds to localization of the solute charge distribution in the cavity. 2=yes, scale the polarization charges so that the TOTAL potential at all points on the cavity surface is zero when the medium is a conductor (epsi=infinity). Default is 2. Explicit derivatives of the scale factors are available for 0 and 2 only. 3) In some cases, this error does indeed mean that more integration points are necessary. To increase the number of integration points, change the values for IPhi and ITheta as described above. If you wish to use a Lebedev grid (the default), the allowed values of IPhi are 302, 434, 590, 770, and 974. The value of ITheta is always chosen as 1 when a Lebedev grid is desired. If you wish to use a general grid, choose any value for IPhi and ITheta. In cases 2 and 3 above, you should also consider using "scf=novaracc". This option uses full integral accuracy throughout the scf cycle procedure and can often aid in convergence. For cases which are exceptionally difficult to converge, it is often helpful to first converge the calculation with a diffuse isodensity value, for example 0.00004. After convergence is reached with the diffuse value, use this result as a guess for a calculation using a less diffuse isodensity. Ian Hovell - Ph.D. NUCLEO DE MODELAGEM MOLECULAR-NMM Centro de Tecnologia Mineral - CETEM Ministerio da Ciência e da Tecnologia- MCT Avenida Ipê, No 900 - Cidade Universitaria Ilha do Fundão 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@cetem.gov.br Ian Hovell - Ph.D. NUCLEO DE MODELAGEM MOLECULAR-NMM Centro de Tecnologia Mineral - CETEM Ministerio da Ciência e da Tecnologia- MCT Avenida Ipê, No 900 - Cidade Universitaria Ilha do Fundão 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@cetem.gov.br From chemistry-request@server.ccl.net Fri Apr 4 15:46:30 2003 Received: from srvus010.unitedcatalysts.com ([208.23.162.8]) by server.ccl.net (8.11.6/8.11.0) with SMTP id h34KkTu27579 for ; Fri, 4 Apr 2003 15:46:30 -0500 Received: by lvlxch02.unitedcatalysts.com with Internet Mail Service (5.5.2653.19) id ; Fri, 4 Apr 2003 15:45:03 -0500 Message-ID: <5CF08BBFE6DE97478C1E76E654CAF9089C2618@lvlxch02.unitedcatalysts.com> From: "Shobe, Dave" To: "'CCL'" Subject: TDDFT Date: Fri, 4 Apr 2003 15:44:53 -0500 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: multipart/mixed; boundary="----=_NextPartTM-000-4bc16418-13bd-4ccb-9ad4-2208345061e9" This message is in MIME format. Since your mail reader does not understand this format, some or all of this message may not be legible. ------=_NextPartTM-000-4bc16418-13bd-4ccb-9ad4-2208345061e9 Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C2FAEB.0B369420" ------_=_NextPart_001_01C2FAEB.0B369420 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Time-dependent density functional theory (TDDFT) has become popular for determining electronic excitation energies (approx. =3D lambda max in UV-visible spectroscopy) and excited state properties. I know very = little about this other than the name, but I would like to learn. So here are = my questions. 1. First, can one do TDDFT calculations using G98W? There is a TD = command listed in the manual. I suppose that your route card would be = something like this:=20 # TD B3LYP 6-31G** (?) 2. I normally use the hybrid functional B3LYP for ground state = calculations, as it seems to be one of the better functionals for that purpose. But = would a different functinoal be recommended for TDDFT calculations? 3. How good are the results compared to the CIS method? 4. What caveats and common beginners' mistakes are there with TDDFT? I will post a summary if there is interest. --David Shobe S=FCd-Chemie Inc. phone (502) 634-7409 fax (502) 634-7724 email dshobe@sud-chemieinc.com Don't bother flaming me: I'm behind a firewall. ------_=_NextPart_001_01C2FAEB.0B369420 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable TDDFT

Time-dependent density functional theory (TDDFT) has = become popular for determining electronic excitation energies (approx. = =3D lambda max in UV-visible spectroscopy) and excited state = properties.  I know very little about this other than the name, = but I would like to learn.  So here are my questions.

1. First, can one do TDDFT calculations using = G98W?  There is a TD command listed in the manual.  I suppose = that your route card would be something like this:

# TD B3LYP 6-31G**  (?)

2. I normally use the hybrid functional B3LYP for = ground state calculations, as it seems to be one of the better = functionals for that purpose.  But would a different functinoal be = recommended for TDDFT calculations?

3. How good are the results compared to the CIS = method?

4. What caveats and common beginners' mistakes are = there with TDDFT?

I will post a summary if there is interest.

--David Shobe
S=FCd-Chemie Inc.
phone (502) 634-7409
fax   (502) 634-7724
email  dshobe@sud-chemieinc.com

Don't bother flaming me: I'm behind a = firewall.


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