From chemistry-request@server.ccl.net Tue Mar 25 21:13:00 2003 Received: from pacific-carrier-annex.mit.edu ([18.7.21.83]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h2Q2D0N30998 for ; Tue, 25 Mar 2003 21:13:00 -0500 Received: from grand-central-station.mit.edu (GRAND-CENTRAL-STATION.MIT.EDU [18.7.21.82]) by pacific-carrier-annex.mit.edu (8.12.4/8.9.2) with ESMTP id h2Q2D0dp029171 for ; Tue, 25 Mar 2003 21:13:00 -0500 (EST) Received: from manawatu-mail-centre.mit.edu (MANAWATU-MAIL-CENTRE.MIT.EDU [18.7.7.71]) by grand-central-station.mit.edu (8.9.2/8.9.2) with ESMTP id VAA25922 for ; Tue, 25 Mar 2003 21:13:00 -0500 (EST) Received: from buzzword-bingo.mit.edu (BUZZWORD-BINGO.MIT.EDU [18.7.16.73]) ) by manawatu-mail-centre.mit.edu (8.12.4/8.12.4) with ESMTP id h2Q2CxV3007959 for ; Tue, 25 Mar 2003 21:12:59 -0500 (EST) Received: from localhost (damians@localhost) by buzzword-bingo.mit.edu (8.9.3) with ESMTP id VAA13677; Tue, 25 Mar 2003 21:12:59 -0500 (EST) Date: Tue, 25 Mar 2003 21:12:58 -0500 (EST) From: Damian A Scherlis Perel To: Subject: PCM and BSSE in G98 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, I'd like to perform a computation in solvent with SCRF=PCM, using at the same time the Massage keyword to get a basis set superposition error correction. However, it seems that the addition of the ghost nuclei messes up the solvation spheres. I get the following message Vdw radius non available for sphere: 21 Vdw radius non available for sphere: 22 Vdw radius non available for sphere: 23 Vdw radius non available for sphere: 24 Vdw radius non available for sphere: 25 Vdw radius non available for sphere: 26 PCMINP: give explicitly radia in input Shall I set the radius to zero? How can I do that? Any advice, very welcome. Thanks, ------------------------ Damian Scherlis Department of Materials Science & Engineering Massachusetts Institute of Technology damians@mit.edu 617 253 6026 From chemistry-request@server.ccl.net Wed Mar 26 07:03:30 2003 Received: from mailserv.unb.ca ([131.202.3.23]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h2QC3UN21676 for ; Wed, 26 Mar 2003 07:03:30 -0500 Received: from pop.unb.ca (root@newpop.unb.ca [131.202.3.46]) by mailserv.unb.ca (8.12.6/8.12.6) with ESMTP id h2QC3LWw019612; Wed, 26 Mar 2003 08:03:21 -0400 Received: from webmail1 (webmail1.unb.ca [131.202.130.26]) by pop.unb.ca (8.11.6+Sun/8.11.6) with ESMTP id h2QC3LY18438; Wed, 26 Mar 2003 08:03:21 -0400 (AST) X-WebMail-UserID: l72k6 Date: Wed, 26 Mar 2003 08:03:21 -0400 Sender: Robert Flight From: Robert Flight To: AutoDockList , Computational Chemistry List X-EXP32-SerialNo: 00003025, 00003442 Subject: Update--ADT error message - "No Atom records" - solution Message-ID: <3E9A73FD@webmail1> Mime-Version: 1.0 Content-Type: text/plain; charset="US-ASCII" Content-Transfer-Encoding: 7bit X-Mailer: WebMail (Hydra) SMTP v3.61.08 X-UNB-VirusScanner: Found to be clean X-UNB-SpamDetails: Wow, the number of helpful responses to this post was great. Most everyone had the same suggestion, getting rid of the extra carriage return lines that Windows likes to insert into the file in addition to the newline character that is present in Unix. Many people had suggestions for fixing this without re-creating the Mol2 files. Utilities suggested include: > From Unix- dos2unix to_dos to_unix fromdos recode > From Windows- U2d.exe D2u.exe The only one I have tried is "dos2unix", and it works very well. After running this on my "Windows" files, I have no problems with them in the Linux version of ADT. Thanks again to everyone for your suggestions. -Robert ******************************** Robert Flight Masters Student Department of Chemistry University of New Brunswick Fredericton, NB Canada E3B 6E2 e-mail: robert.flight@unb.ca ******************************** "A computer terminal is not some clunky old television with a typewriter in front of it. It is an interface where the mind and body can connect with the universe and move bits of it about." -- Hitch Hikers Guide to the Galaxy From chemistry-request@server.ccl.net Wed Mar 26 06:27:03 2003 Received: from Stud-Mailer.Uni-Marburg.DE ([137.248.9.7]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h2QBR3N20969 for ; Wed, 26 Mar 2003 06:27:03 -0500 Received: from charly.chemie.uni-marburg.de (pc15160.Chemie.Uni-Marburg.DE [137.248.152.201]) by Stud-Mailer.Uni-Marburg.DE (8.12.8/8.12.8) with ESMTP id h2QBQZbe099160 for ; Wed, 26 Mar 2003 12:26:35 +0100 Subject: jaguar hessian and frequencies From: "Daniel R. Rohr" To: ccl Content-Type: text/plain; charset=ISO-8859-1 X-Mailer: Evolution/1.0 (Preview Release) Date: 26 Mar 2003 12:24:36 +0100 Message-Id: <1048677877.13204.52.camel@charly> Mime-Version: 1.0 X-MailScanner: Found to be clean Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h2QBR3N20970 Hi ccler Does anyone know how i can make jaguar print out the hessian? thanks for your help Daniel -- ----------------------------------------------------------------------- Daniel Rohr Fachbereich Chemie der Philipps-Universit鋞 Tel.: +49-6421-28-25686 Hans-Meerwein-Stra遝 Fax.: +49-6421-28-25566 D-35043 Marburg eMail: rohrd@stud-mailer.uni-marburg.de Germany ----------------------------------------------------------------------- From chemistry-request@server.ccl.net Wed Mar 26 08:35:45 2003 Received: from evans.univer.kharkov.ua ([80.92.225.132]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h2QDZgN23369 for ; Wed, 26 Mar 2003 08:35:43 -0500 Received: from spin.univer.kharkov.ua (spin.univer.kharkov.ua [192.168.213.252]) by evans.univer.kharkov.ua (8.12.8/8.12.5) with SMTP id h2QDZdH5023270 for ; Wed, 26 Mar 2003 15:35:39 +0200 Received: by spin.univer.kharkov.ua with Microsoft Mail id <01C2F3AC.BD7178D0@spin.univer.kharkov.ua>; Wed, 26 Mar 2003 15:31:15 +0200 Message-ID: <01C2F3AC.BD7178D0@spin.univer.kharkov.ua> From: "sergey i. kotelevskii" To: "'CCL community'" Subject: MOLCAS manual Date: Wed, 26 Mar 2003 15:31:10 +0200 MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h2QDZjN23370 Hello everybody! Could anyone point me to (or to share with) the MOLCAS manual (pdf, html, or hardcopy, NOT online service on the homepage www.teokem.lu.se/molcas)? Not necessarily should it be recent release. Thank you in advance. Serghey. ********************************************************************************************* Serghey I. Kotelevskii, Department of Theoretical Chemistry and Astrochemistry, Research Institute for Chemistry, Kharkiv V.N.Karazin National University, Svobody Square 4, UA-61077 Kharkiv, UKRAINE E-mail: kotelevskiy@univer.kharkov.ua From chemistry-request@server.ccl.net Wed Mar 26 16:41:24 2003 Received: from dux.ru ([193.125.210.65]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h2QLfNN02916 for ; Wed, 26 Mar 2003 16:41:24 -0500 Received: from dux.ru (localhost [127.0.0.1]) by dux.ru (8.12.6/8.12.6) with ESMTP id h2QLiWfP065361 for ; Thu, 27 Mar 2003 00:44:33 +0300 (MSK) (envelope-from dima@xenon.spb.ru) Received: (from uucp@localhost) by dux.ru (8.12.6/8.12.1/Submit) with UUCP id h2QLiS3V065352 for chemistry@ccl.net; Thu, 27 Mar 2003 00:44:28 +0300 (MSK) (envelope-from dima@xenon.spb.ru) Received: from goblin (goblin [192.168.3.2]) by shadow (8.9.3/8.9.3/Debian 8.9.3-21) with SMTP id AAA30363 for ; Thu, 27 Mar 2003 00:31:46 +0300 Message-ID: <058501c2f3df$39eb1740$0203a8c0@goblin> From: "Dmitry Rozmanov" To: "CCL" Subject: raman intensities Date: Thu, 27 Mar 2003 00:32:39 +0300 MIME-Version: 1.0 Content-Type: text/plain; charset="koi8-r" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4807.1700 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4807.1700 Hello. I would like to get Raman intensities from Gamess results. Is there any software for this? Gamess itself calculates only IR intensities for vibrational spectrum. How can I get Raman ones? Regards. ---Dmitry. From chemistry-request@server.ccl.net Wed Mar 26 17:55:20 2003 Received: from pauli.nas.nasa.gov ([129.99.71.36]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h2QMtJN04517 for ; Wed, 26 Mar 2003 17:55:19 -0500 Received: from localhost (chaban@localhost) by pauli.nas.nasa.gov (SGI-8.9.3/8.9.3/NAS 8.9.3-5n) with ESMTP id OAA75184; Wed, 26 Mar 2003 14:55:08 -0800 (PST) X-Authentication-Warning: pauli.nas.nasa.gov: chaban owned process doing -bs Date: Wed, 26 Mar 2003 14:55:08 -0800 From: Galina Chaban To: Dmitry Rozmanov cc: CCL Subject: Re: CCL:raman intensities In-Reply-To: <058501c2f3df$39eb1740$0203a8c0@goblin> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 27 Mar 2003, Dmitry Rozmanov wrote: > Hello. > > I would like to get Raman intensities from Gamess results. Is there any > software for this? > > Gamess itself calculates only IR intensities for vibrational spectrum. How > can I get Raman ones? > > Regards. > > ---Dmitry. > Gamess calculates Raman intensities (runtyp=RAMAN job must follow a previous runtyp=hessian calculation). Galina ------------------------------------ Dr. Galina Chaban NASA Ames Research Center Mail Stop T27B-1 Moffett Field, CA 94035-1000 Tel (650) 604-4995 Fax (650) 604-1095 e-mail: chaban@nas.nasa.gov ------------------------------------- From chemistry-request@server.ccl.net Wed Mar 26 22:22:32 2003 Received: from mx1.ustc.edu.cn ([218.22.21.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h2R3MUN08519 for ; Wed, 26 Mar 2003 22:22:31 -0500 Received: from dxl ([202.38.82.79]) by mx1.ustc.edu.cn (8.8.7/8.8.6) with ESMTP id LAA02897 for ; Thu, 27 Mar 2003 11:15:03 +0800 Message-Id: <200303270315.LAA02897@mx1.ustc.edu.cn> Date: Thu, 27 Mar 2003 11:16:41 +0800 From: 丁迅雷 Reply-To: dxl@mail.ustc.edu.cn To: CCls Subject: need help-TS calculation on dmol3 under Linux Organization: 中国科大选键化学实验室 X-mailer: FoxMail 4.0 beta 2 [cn] Mime-Version: 1.0 Content-Type: multipart/mixed; boundary="=====000_Dragon765746124222_=====" This is a multi-part message in MIME format. --=====000_Dragon765746124222_===== Content-Type: text/plain; charset="GB2312" Content-Transfer-Encoding: base64 RGVhciBDQ2xzo7oNCg0KoaGhoUhvdyB0byBkbyBhIFRTIGNhbGN1bGF0aW9uIG9uIGRtb2wzIHVu ZGVyIExpbnV4ID8NCg0KICAgIFRoYW5rIHlvdSBmb3IgeW91ciBoZWxwIaGhoaGhoaGhoaGhoaGh oaENCiAJCQkJDQqhoaGhoaGhoaGhoaGhoaGhoaGhoaGhoaGhoaGhRGluZyBYdW5sZWkNCqGhoaGh oaGhoaGhoaGhoaGhoaGhoaGhoaGhoaEyMDAzLTAzLTI3DQpfX19fX19fX19fX19fX19fX19fX19f X19fX19fX19fX19fX19fX19fX19fX19fDQpEaW5nIFh1bmxlaSwgUGguRC4gQ2FuZGlkYXRlDQpP cGVuIExhYm9yYXRvcnkgb2YgQm9uZCBTZWxlY3RpdmUgQ2hlbWlzdHJ5DQpVbml2ZXJzaXR5IG9m IFNjaWVuY2UgJiBUZWNobm9sb2d5IG9mIENoaW5hDQpIZWZlaSwgQW5odWkgMjMwMDI2LCBQLlIu Q2hpbmENClRlbC46IDAwODYtNTUxLTM2MDM0MTgNCkZheC46IDAwODYtNTUxLTM2MDI5NjkNCkUt bWFpbDogZHhsQG1haWwudXN0Yy5lZHUuY24NCkh0dHA6Ly93d3cuYnNjLnVzdGMuZWR1LmNuL35k eGwNCg== --=====000_Dragon765746124222_===== Content-Type: image/gif; name="LittleBoy.GIF" Content-Transfer-Encoding: base64 Content-Disposition: FoxmailIcon; filename="LittleBoy.GIF" R0lGODlhIAAgANQAAGCXzwCAgGBnYP/IkPzJmpFjPBsNA2Q8HxQDACIGAk4HADYDAA0AAP///wAA ANPT05KSkm5ubmVlZUZGRiUlJRgYGBEREQ8PDwcHBwMDAwAAAAAAAAAAAAAAAAAAAAAAACH/C05F VFNDQVBFMi4wAwEAAAAh/sJodHRwOi8vd3d3LnJ0bHNvZnQuY29tL2FuaW1hZ2ljLwoKQ3JlYXRl ZCB3aXRoIEFuaW1hZ2ljIEdJRiBWIDEuMjJhCmJ5IFJpZ2h0IHRvIExlZnQgU29mdHdhcmUgSW5j LgoKVG8gc3VwcHJlc3MgdGhpcyBtZXNzYWdlIGluIHRoZSByZWdpc3RlcmVkIHZlcnNpb24KdW5j aGVjayAiT3B0aW9ucyB8IEFuaW1hZ2ljIGNvbW1lbnQgZnJhbWUiCgAh+QQJGQABACwAAAAAIAAg AAAF1mAgjmRpnmiqrqrjvjCLugNsO3LpDPz91rgcggf07XqyYa/nI9ZWytqy6HQGT1HrtEq8mhjc 45b7NImB5DTSrP6py6UoLfweLEwGpuBcJ95LYEANYm5vfyQOeQ4Ng12LfFyHIw5gi41AApdqkiIO CUxdjJppnAGBYYyQBQUERAoleW2QRAWuJFmOfbW1rySnfVy7A70jsV3ARAc8xCO/RXNkC8rDWGGz ZAgpzsgD2Srbfd4rCZ/ALjki5OXWXjKWoz2D6AEvooM2ojEtAADvqfz+BgE0EQIAIfkECRkAAQAs AAAAACAAIAAABc5gII5kaZ5oqq6q474wi7oDbDty6Qz8/da4HIIH9O16smGv5yPWVsrasuh0Bk9R 67RKvJoY3OOW+zSJgeQ00qz+qculKC38HixMhum5TryXwFKBVHV+JA55R2KJhGZgMFt7XIUjDglM XZhvkyKAYW5OBQUERAoleW2RRAWkJFldqVWrq6UknXxcsgO0I6eZtwMHPLsjtkVzZAvBulievwgp xb8DzyrRfNQrCZa3Ljki2tueXjIODeaR5eMrL+bnNu0xLQAA5e0NDvP18PkmIQAh+QQJGQABACwA AAAAIAAgAAAF02AgjmRpnmiqrqrjvjCLug9sO3LpPPz91rgchgf07XqyYa/nI9ZWytqy6HQGT1Hr tEq8mjLc45b7NImB5DTSrP6py6UoLfx+VEwWpuRcJ95LYEANYm5vfyQOeQ4Ng12LfFyHIw5gi41A EpdqkiIOF0xdjJppnAGBYYyQERFOFCV5bZBErDyuI1mOfaystiOnfVy7D70isF3ARBO1X1U2m8rD WGGyZBgpv8g81irYwNsrF5/ALjki4eLTXjKWoz2D5QEvooM2ojEtEBDsqfn7g/0mQgAAOw== --=====000_Dragon765746124222_=====--