From chemistry-request@server.ccl.net Wed Nov 24 02:14:22 1999 Received: from mail.sun.ac.za (mail.sun.ac.za [146.232.128.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id CAA29035 for ; Wed, 24 Nov 1999 02:14:16 -0500 Received: from land.sun.ac.za ([146.232.216.2]) by mail.sun.ac.za with esmtp (Exim 2.10 #1) id 11qVc6-0003T6-00; Wed, 24 Nov 1999 08:09:10 +0200 Received: from SUN_LAND/SpoolDir by land.sun.ac.za (Mercury 1.44); 24 Nov 99 08:07:36 +0200 Received: from SpoolDir by SUN_LAND (Mercury 1.44); 24 Nov 99 08:07:29 +0200 Received: from maties.sun.ac.za (146.232.209.204) by land.sun.ac.za (Mercury 1.44); 24 Nov 99 08:07:23 +0200 Reply-To: From: "Jan Dillen" To: , Subject: SUMMARY: How to switch off symmetry in g98? Date: Wed, 24 Nov 1999 08:07:23 +0200 Message-ID: <000101bf3642$2cee0100$ccd1e892@maties.sun.ac.za> 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 8.5, Build 4.71.2173.0 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 Importance: Normal Hi A week ago, I mentioned a problem with g98 where the program insisted on quitting because it could not determine molecular symmetry, despite the fact that symmetry was switched off using the "NoSymm" keyword. Most people pointed out that symmetry is disabled completely with "IOp(2/15=3)" (and not IOp(202/15=3) as I tried). I also got an e-mail from Gaussian Inc. requesting the input for analysis, and suggesting that "[...] this case is slipping by some cutoff." Personally, I see this as a bug, and I have expressed my surprise about this unexpected program behaviour in my response to Gaussian Inc. Groeten. Jan Dillen From chemistry-request@server.ccl.net Wed Nov 24 02:38:16 1999 Received: from staff.vscht.cz (staff.vscht.cz [147.33.1.101]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id CAA29184 for ; Wed, 24 Nov 1999 02:38:15 -0500 Received: from vscht.cz (a258.vscht.cz [147.33.53.23]) by staff.vscht.cz (8.8.8/888_SG) with ESMTP id HAA19268 for ; Wed, 24 Nov 1999 07:32:58 +0100 (CET) Message-ID: <383B8698.D457DB58@vscht.cz> Date: Wed, 24 Nov 1999 07:32:56 +0100 From: Miloslav Nic X-Mailer: Mozilla 4.7 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 To: CHEMISTRY@ccl.net Subject: CCL: A new Beilstein CrossFire tutorial; XML and chemistry Content-Type: text/plain; charset=iso-8859-2 Content-Transfer-Encoding: 7bit Yesterday I published Beilstein CrossFire tutorial at : http://zvon.vscht.cz/ZvonHTML/Zvon/zvonTutorials_en.html Please take it also as my contribution to the disscussion which took place some time ago about outputing information from QC programs in XML. If there was such an option (it can be optional), it would make life so much easier. At above address you will find many examples of efficient XML usage. -- *************************************************************** Dr. Miloslav Nic e-mail: nicmila@vscht.cz Department of Organic Chemistry TEL: +420 2 2435 5012 ICT Prague (VSCHT Praha) +420 2 2435 4118 FAX: +420 2 2435 4288 **************************************************************** Support free information exchange: http://zvon.vscht.cz **************************************************************** From chemistry-request@server.ccl.net Wed Nov 24 04:16:34 1999 Received: from iris.sipp.ac.cn ([202.127.25.14]) by server.ccl.net (8.8.7/8.8.7) with SMTP id EAA29703 for ; Wed, 24 Nov 1999 04:16:21 -0500 Received: from iris.sipp.ac.cn (202.127.25.133) by iris.sipp.ac.cn (EMWAC SMTPRS 0.81) with SMTP id ; Wed, 24 Nov 1999 16:13:57 +0800 Sender: user@ccl.net Message-ID: <383B9D7F.C87CB212@iris.sipp.ac.cn> Date: Wed, 24 Nov 1999 16:10:39 +0800 From: mao xiang Organization: iris.sipp.ac.cn X-Mailer: Mozilla 4.05C-SGI [en] (X11; I; IRIX 6.3 IP32) MIME-Version: 1.0 To: chemistry@ccl.net Subject: compilation problem of gopenmol Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi: Does anyone have the experience to compile the Gopenmol in irix6.3. I met a problem of compile gopenmol, The error is the following: ----------- ld: FATAL 9: I/O error (-ltk8.2): No such file or directory There are tk8.2, and tcl8.2 in the package, I think I can copy them to somewhere, would you please tell me how I can achieve it. Thank you for your help. Regards, Mao Xiang ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~| Mao Xiang | | Lab of Molecular Regulation for Microbial Secondary Metabolism | | Shanghai institute of Plant Physiology, Academia Sinica | | 300 Fenglin Road, Shanghai, China, 200032 | | Tel: +86-21-64042090-4791 | | Fax: +86-21-64042385 | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From chemistry-request@server.ccl.net Wed Nov 24 04:51:54 1999 Received: from smtp.263.net ([202.96.44.19]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA29900 for ; Wed, 24 Nov 1999 04:51:52 -0500 Received: from ppp1114.tpt.tj.cn (unknown [202.99.83.14]) by smtp.263.net (Postfix) with SMTP id 5AF5A1C832D54 for ; Tue, 23 Nov 1999 07:02:50 +0800 (CST) Date: Tue, 23 Nov 1999 03:03:40 +0800 From: guanyi36 X-Mailer: The Bat! (v1.31) UNREG Reply-To: guanyi36 X-Priority: 3 (Normal) Message-ID: <15127.991123@263.net> To: CHEMISTRY@ccl.net Subject: Help! Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello CCLers, I'm a graduate student. Because being beginner, I don't know what software I can use to simulate absorption, desorption, diffusion, decomposition and reaction of gases on solid surface. Could you tell me some literatures. Thank you in advance! Best regards, Kong Hao Tianjin University Tianjin,300072 Department of Catalytic Science and Engineering P.R.China mailto:guanyi36@263.net From chemistry-request@server.ccl.net Wed Nov 24 07:35:14 1999 Received: from iris.sipp.ac.cn ([202.127.25.14]) by server.ccl.net (8.8.7/8.8.7) with SMTP id HAA31405 for ; Wed, 24 Nov 1999 07:35:09 -0500 Received: from iris.sipp.ac.cn (202.127.25.133) by iris.sipp.ac.cn (EMWAC SMTPRS 0.81) with SMTP id ; Wed, 24 Nov 1999 19:32:54 +0800 Sender: user@ccl.net Message-ID: <383BCC1A.FFDC8F0D@iris.sipp.ac.cn> Date: Wed, 24 Nov 1999 19:29:30 +0800 From: mao xiang Organization: iris.sipp.ac.cn X-Mailer: Mozilla 4.05C-SGI [en] (X11; I; IRIX 6.3 IP32) MIME-Version: 1.0 To: chemistry@ccl.net Subject: To prof. leif laaksonen Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Sir: Thank you for your email. I do not know how to set the path of tk and tcl to let the compilation know how to compile the gopenmol. T noticed that there are tcl8.2 and tk8.2 in gopenmol/lib directory.But I do not know how to change the path in the makefile of graphics directory. For example, if I want to install it in /usr/people/user/gopenmol, what I should change to the path. I am sorry to bring you the trouble, I am a newman for unix, so I hope you can tell me in details. Thank you. Regards, Mao Xiang ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ | Mao Xiang | | Lab of Molecular Regulation for Microbial Secondary Metabolism | | Shanghai institute of Plant Physiology, Academia Sinica | | 300 Fenglin Road, Shanghai, China, 200032 | | Tel: +86-21-64042090-4791 | | Fax: +86-21-64042385 | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From chemistry-request@server.ccl.net Wed Nov 24 07:55:04 1999 Received: from mail-b.bcc.ac.uk (mail-b.bcc.ac.uk [144.82.100.22]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA31532 for ; Wed, 24 Nov 1999 07:55:03 -0500 Received: from biochem.ucl.ac.uk (actually host bsmori1.biochem.ucl.ac.uk) by mail-b.bcc.ac.uk with SMTP (XT-PP) with ESMTP; Wed, 24 Nov 1999 11:49:36 +0000 Received: from bsmir18.biochem.ucl.ac.uk (bsmir18 [128.40.46.21]) by biochem.ucl.ac.uk (8.9.2/8.9.1) with ESMTP id LAA08614 for ; Wed, 24 Nov 1999 11:49:48 GMT Received: from localhost (nobeli@localhost) by bsmir18.biochem.ucl.ac.uk (8.9.3/8.9.3) with SMTP id LAA12509 for ; Wed, 24 Nov 1999 11:49:47 GMT X-Authentication-Warning: bsmir18.biochem.ucl.ac.uk: nobeli owned process doing -bs Date: Wed, 24 Nov 1999 11:49:47 +0000 ("GMT) From: Irene Nobeli X-Sender: nobeli@bsmir18 To: Computational Chemistry List Subject: Dock and lone pairs Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Could any Dock 4.0 user please help me with this? I am one of these unfortunate people who try to use DOCK 4.0 without having Sybyl available to prepare the receptor and ligand files. I tried to use InsightII instead but I ran into the following problem: I load the protein (receptor) in InsightII, add hydrogens, and attempt to assign charges using the AMBER force field. However, charges seem to be only properly assigned, if I also allow lone pairs to be added. Can DOCK deal with lone pair sites? Am I supposed to use this mol2 file (with H and lone pairs) in the grid calculation, and then use the original (with no H and no lone pairs) for docking? Also, if anyone knows a discussion list for DOCK users, could they please send me an address? Thanks for your time I. ------------------------------------------------ Irene (Irilenia) Nobeli Biomolecular Structure and Modelling Unit Department of Biochemistry and Molecular Biology University College London Darwin Building Gower Street London WC1E 6BT nobeli@biochem.ucl.ac.uk 0171-419 3890 0171 504 2171 >>> I wanted to go out and change the world but... I couldn't find a babysitter <<< From chemistry-request@server.ccl.net Wed Nov 24 08:42:49 1999 Received: from smtprelay.ruc.dk (smtprelay.ruc.dk [130.225.220.22]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA31776 for ; Wed, 24 Nov 1999 08:42:48 -0500 Received: from virgil.ruc.dk (virgil.ruc.dk [130.225.220.110]) by smtprelay.ruc.dk (8.9.3/8.9.3) with ESMTP id NAA28938 for ; Wed, 24 Nov 1999 13:35:59 +0100 (MET) Received: from VIRGIL/SpoolDir by virgil.ruc.dk (Mercury 1.40); 24 Nov 99 13:49:02 +0100 Received: from SpoolDir by VIRGIL (Mercury 1.40); 24 Nov 99 13:49:01 +0100 From: "Jens Spanget-Larsen" Organization: Roskilde Universitetscenter To: chemistry@ccl.net Date: Wed, 24 Nov 1999 13:48:47 +0100 Subject: CCL:Problem in G98(revA7) TD(50-50) calculations? Priority: normal X-mailer: Pegasus Mail for Windows (v2.23) Message-ID: Dear CCL: It seems that there is a problem when applying the TD keyword in G98 (Gaussian98: x86-Win32-G98RevA.7, 11-Apr-1999). When using the '50-50' option (solve for half triplet and half singlet states), the predicted electronic transitions are not allways consistent with those obtained when specifying just 'triplets' or 'singlets'. Consider fx. the following parts of the output produced by a TD(50-50) calculation on formaldehyde: ------------------------------------------------------------------- #t TD(50-50) B3LYP/6-31G* Test .... Charge = 0 Multiplicity = 1 8 0. 0. 0.67758 6 0. 0. -0.52892 1 0. 0.93795 -1.12357 1 0. -0.93795 -1.12357 .... 24 initial guesses have been made. Iteration 1 Dimension 24 New state 1 was old state 2 New state 2 was old state 1 New state 3 was old state 4 New state 4 was old state 6 No map to state 5 New state 6 was old state 5 Iteration 2 Dimension 36 Renormalizing I= 5 Err= 1.11D-01 Renormalizing I= 6 Err= 1.14D-02 Iteration 3 Dimension 48 Renormalizing I= 5 Err= 1.10D-01 Renormalizing I= 6 Err= 9.25D-03 Iteration 4 Dimension 60 Renormalizing I= 5 Err= 1.10D-01 Renormalizing I= 6 Err= 9.26D-03 Iteration 5 Dimension 68 Renormalizing I= 5 Err= 1.10D-01 Renormalizing I= 6 Err= 9.26D-03 Iteration 6 Dimension 70 Renormalizing I= 5 Err= 1.10D-01 Renormalizing I= 6 Err= 9.26D-03 ... Excited State 1: Triplet-A2 3.3470 eV 370.43 nm f=0.0000 8 -> 9 0.75345 Excited State 2: Singlet-A2 4.0885 eV 303.25 nm f=0.0000 8 -> 9 0.68212 Excited State 3: Triplet-A1 5.4614 eV 227.02 nm f=0.0000 7 -> 9 0.84310 Excited State 4: Triplet-B1 7.9184 eV 156.58 nm f=0.0000 6 -> 9 0.73684 Excited State 5: Singlet-B2 8.1930 eV 151.33 nm f=0.1300 8 -> 10 0.65314 Excited State 6: Singlet-B1 9.0938 eV 136.34 nm f=0.0015 6 -> 9 0.68106 ------------------------------------------------------------------- Apparently, there is a (renormalizing?) problem with states no. 5 and 6, i.e., the B2 and B1 singlets. The predicted transitions are different from those computed when using 'TD(singlets)': =================================================================== #t TD(singlets) B3LYP/6-31G* Test ..... Excited State 1: Singlet-A2 4.0885 eV 303.25 nm f=0.0000 8 -> 9 0.68212 Excited State 2: Singlet-B2 9.0938 eV 136.34 nm f=0.1601 8 -> 10 0.68811 Excited State 3: Singlet-B1 9.1780 eV 135.09 nm f=0.0016 6 -> 9 0.68421 =================================================================== In other cases, 'TD(50-50)' produced a different number of triplet and singlet states. - Any comments? Yours, Jens >--< jsl@virgil.ruc.dk =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= JENS SPANGET-LARSEN Phone: +45 4674 2000 (RUC) Department of Chemistry +45 4674 2710 (direct) Roskilde University (RUC) Fax: +45 4674 3011 P.O.Box 260 E-Mail: JSL@virgil.ruc.dk DK-4000 Roskilde, Denmark http://www.rub.ruc.dk/dis/chem/psos/ =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From chemistry-request@server.ccl.net Wed Nov 24 13:39:47 1999 Received: from alpha.luc.ac.be (alpha.luc.ac.be [193.190.2.30]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA00225 for ; Wed, 24 Nov 1999 13:39:46 -0500 Received: from sbg-ts (sbg-ts.luc.ac.be [193.190.1.15]) by alpha.luc.ac.be (8.9.3/8.9.3) with SMTP id SAA31414 for ; Wed, 24 Nov 1999 18:34:38 +0100 (MET) Date: Wed, 24 Nov 1999 18:34:38 +0100 (MET) Message-Id: <199911241734.SAA31414@alpha.luc.ac.be> X-Sender: skwasnie@mail.luc.ac.be X-Mailer: Windows Eudora Pro Version 2.1.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: sergiusz kwasniewski Subject: Re: CCL:Problem in G98(revA7) TD(50-50) calculations? Hi, I've also noted that running these kind of calculations with G98 A7 on bigger structures just breaks down at the beginning giving some kind of error message (this does not happen if I do a default calculation (only singlets) with the same input !). Has anyone experienced the same kind of problems with the TD keyword ? Serge K. At 01:48 PM 11/24/99 +0100, Jens Spanget-Larsen wrote: >Dear CCL: > >It seems that there is a problem when applying the TD keyword in G98 >(Gaussian98: x86-Win32-G98RevA.7, 11-Apr-1999). When using the >'50-50' option (solve for half triplet and half singlet states), the >predicted electronic transitions are not allways consistent with >those obtained when specifying just 'triplets' or 'singlets'. > >Consider fx. the following parts of the output produced by a >TD(50-50) calculation on formaldehyde: > >------------------------------------------------------------------- > #t TD(50-50) B3LYP/6-31G* Test > .... > Charge = 0 Multiplicity = 1 > 8 0. 0. 0.67758 > 6 0. 0. -0.52892 > 1 0. 0.93795 -1.12357 > 1 0. -0.93795 -1.12357 > .... > 24 initial guesses have been made. > Iteration 1 Dimension 24 > New state 1 was old state 2 > New state 2 was old state 1 > New state 3 was old state 4 > New state 4 was old state 6 > No map to state 5 > New state 6 was old state 5 > Iteration 2 Dimension 36 > Renormalizing I= 5 Err= 1.11D-01 > Renormalizing I= 6 Err= 1.14D-02 > Iteration 3 Dimension 48 > Renormalizing I= 5 Err= 1.10D-01 > Renormalizing I= 6 Err= 9.25D-03 > Iteration 4 Dimension 60 > Renormalizing I= 5 Err= 1.10D-01 > Renormalizing I= 6 Err= 9.26D-03 > Iteration 5 Dimension 68 > Renormalizing I= 5 Err= 1.10D-01 > Renormalizing I= 6 Err= 9.26D-03 > Iteration 6 Dimension 70 > Renormalizing I= 5 Err= 1.10D-01 > Renormalizing I= 6 Err= 9.26D-03 > ... > Excited State 1: Triplet-A2 3.3470 eV 370.43 nm f=0.0000 > 8 -> 9 0.75345 > Excited State 2: Singlet-A2 4.0885 eV 303.25 nm f=0.0000 > 8 -> 9 0.68212 > Excited State 3: Triplet-A1 5.4614 eV 227.02 nm f=0.0000 > 7 -> 9 0.84310 > Excited State 4: Triplet-B1 7.9184 eV 156.58 nm f=0.0000 > 6 -> 9 0.73684 > Excited State 5: Singlet-B2 8.1930 eV 151.33 nm f=0.1300 > 8 -> 10 0.65314 > Excited State 6: Singlet-B1 9.0938 eV 136.34 nm f=0.0015 > 6 -> 9 0.68106 >------------------------------------------------------------------- > >Apparently, there is a (renormalizing?) problem with states no. 5 and >6, i.e., the B2 and B1 singlets. The predicted transitions are >different from those computed when using 'TD(singlets)': > >=================================================================== > #t TD(singlets) B3LYP/6-31G* Test > ..... > Excited State 1: Singlet-A2 4.0885 eV 303.25 nm f=0.0000 > 8 -> 9 0.68212 > Excited State 2: Singlet-B2 9.0938 eV 136.34 nm f=0.1601 > 8 -> 10 0.68811 > Excited State 3: Singlet-B1 9.1780 eV 135.09 nm f=0.0016 > 6 -> 9 0.68421 >=================================================================== > >In other cases, 'TD(50-50)' produced a different number of triplet >and singlet states. - Any comments? > >Yours, Jens >--< > >jsl@virgil.ruc.dk > >=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= >JENS SPANGET-LARSEN Phone: +45 4674 2000 (RUC) >Department of Chemistry +45 4674 2710 (direct) >Roskilde University (RUC) Fax: +45 4674 3011 >P.O.Box 260 E-Mail: JSL@virgil.ruc.dk >DK-4000 Roskilde, Denmark http://www.rub.ruc.dk/dis/chem/psos/ >=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= > >-= This is automatically added to each message by mailing script =- >CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins >MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH >CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 >Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > > > _________________________________________________ Sergiusz Kwasniewski LUC SBG/TS Universitaire Campus Gebouw D 3590 Diepenbeek BELGIUM tel(direct): 011/268315 fax : 011/268301 email : sergiusz.kwasniewski@luc.ac.be _________________________________________________ From chemistry-request@server.ccl.net Wed Nov 24 14:56:12 1999 Received: from verdi.engr.utk.edu (VERDI.ENGR.UTK.EDU [128.169.100.36]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA00549 for ; Wed, 24 Nov 1999 14:56:11 -0500 Received: from localhost (hcli@localhost) by verdi.engr.utk.edu (8.9.1/8.9.1) with SMTP id NAA02710; Wed, 24 Nov 1999 13:50:52 -0500 (EST) Date: Wed, 24 Nov 1999 13:50:52 -0500 (EST) From: Hung-Chih Li Reply-To: Hung-Chih Li To: chemistry@server.ccl.net cc: Shiang-Tai Lin Subject: Visualization of ESP surface? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello all: My friend and I are working on topics related to ESP atomic charges. And it will help a lot if we can look at the surfaces and see the difference of them between different conformations and molecules with different functional groups. So does anyone know any softwares or programs that can work with G98 and visualize the ESP surface? (Sharewares and freewares are preferred.) Your help will be greatly appreciated! Thank you very much! Best wishes. :) Hung-Chih Li From chemistry-request@server.ccl.net Wed Nov 24 18:05:31 1999 Received: from theory6.chem.pitt.edu (theory6.chem.pitt.edu [136.142.109.81]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA01289 for ; Wed, 24 Nov 1999 18:05:31 -0500 Received: from localhost (fer@localhost) by theory6.chem.pitt.edu (AIX4.2/UCB 8.7/8.7) with ESMTP id QAA21356 for ; Wed, 24 Nov 1999 16:57:08 -0500 (EST) Date: Wed, 24 Nov 1999 16:57:08 -0500 (EST) From: Fernando Vila To: Computational Chemistry List Subject: NH4 and other hypervalent Rydberg radicals Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello people.. I have been searching references on hypervalent radicals (like FH2, OH3, NH4...) and not been too lucky. I don't ask these type of questions to the CCL because they can usually be answered with a bibliography search, but in this case I'm stuck. So, any papers, reviews or books that you can point (both experimental and theoretical) are welcome. Thanks in advance, Fer. ******************************************************************************* Fernando D. Vila Department of Chemistry Voice (412)624-8694 University of Pittsburgh Fax (412)624-8552 Box 90 Chevron Science Center E-mail fer@theory6.chem.pitt.edu Pittsburgh, PA 15260, USA WWW http://www.pitt.edu/~fer ******************************************************************************* From chemistry-request@server.ccl.net Wed Nov 24 19:04:58 1999 Received: from chem.chem.rochester.edu (root@chem.chem.rochester.edu [128.151.176.10]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA01563 for ; Wed, 24 Nov 1999 19:04:58 -0500 Received: from markov.chem.rochester.edu (markov.chem.rochester.edu [128.151.176.16]) by chem.chem.rochester.edu (8.8.5/8.8.5) with SMTP id RAA13226 for <@chem.chem.rochester.edu:CHEMISTRY@ccl.net>; Wed, 24 Nov 1999 17:59:16 -0500 (EST) Received: by markov.chem.rochester.edu (920330.SGI/920502.SGI.AUTO) for @chem.chem.rochester.edu:CHEMISTRY@ccl.net id AA10594; Wed, 24 Nov 99 17:59:46 -0500 Date: Wed, 24 Nov 1999 17:59:43 -0500 (EST) From: Sergei Tretiak To: Computational Chemistry List Subject: Transition densities in TD DFT Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear colleagues: How to print transition densities from TD DFT (RPA) calculations with g98? Program obviously writes them into RWF and Chk files. Happy Turkey day. Sincerely, Sergei .-----------------------------------------------------------------------. |\ / \ | Sergei Tretiak | / \ /| |.\/...\|.......................................................|/...\/.| | Theoretical Division | Voice: (505) 667-8351 | | Mail stop B262 | Fax: (505) 665-4063 | | Los Alamos National Lab | E-mail: serg@markov.chem.rochester.edu | | Los Alamos, NM 87545 | serg@wigner.chem.rochester.edu | | Homepage: http://markov.chem.rochester.edu/serg/welcome.html | |_______________________________________________________________________| From chemistry-request@server.ccl.net Wed Nov 24 20:46:24 1999 Received: from mailhost.auckland.ac.nz (mailhost.auckland.ac.nz [130.216.1.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id UAA01970 for ; Wed, 24 Nov 1999 20:46:22 -0500 Received: from r.wesendrup.che.auckland.ac.nz (r.wesendrup.che.auckland.ac.nz [130.216.21.33]) by mailhost.auckland.ac.nz (8.9.2/8.9.2/8.9.2-ua) with ESMTP id NAA12863; Thu, 25 Nov 1999 13:40:23 +1300 (NZDT) Date: Thu, 25 Nov 1999 13:40:46 +1300 (NZDT) From: Joern Thyssen X-Sender: jth@r.wesendrup.che.auckland.ac.nz To: "Mikhayl F.Budyka" cc: chemistry@ccl.net Subject: CCL:DOS under UNIX In-Reply-To: <382CD49E.AA4@icp.ac.ru> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Fri, 12 Nov 1999, Mikhayl F.Budyka wrote: > Dear CCL'ers, > > I have very small (17 kB) but very useful (for me) homemade DOS-program > (written in turbo-pascal). > Whether it is possible to run it under UNIX, just as I do this under W95 > in > DOS-window? > Are there programs that can "imitate" DOS under UNIX? I guess you have the pascal source code to your program since it is homemade. Have you ever tried to compile the program using a pascal compiler for Unix, for example the GNU pascal compiler: Joern Thyssen -- Joern Thyssen | URL: http://www.thyssen.nu (M.Sc., Ph.D. student) | e-mail: joern@thyssen.nu (preferred) Department of Chemistry | or j.thyssen@auckland.ac.nz The University of Auckland | phone : (+64) 9 373 7599 ext 8304 Private Bag 92019 | Auckland | Check also out the Dirac homepage: New Zealand | http://dirac.chem.sdu.dk