From chemistry-request@server.ccl.net Sat Mar 15 05:01:06 2003 Received: from dux.ru ([193.125.210.65]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h2FA16509064 for ; Sat, 15 Mar 2003 05:01:06 -0500 Received: from dux.ru (localhost [127.0.0.1]) by dux.ru (8.12.6/8.12.6) with ESMTP id h2FA5fVM093432; Sat, 15 Mar 2003 13:05:41 +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 h2FA5bHN093414; Sat, 15 Mar 2003 13:05:37 +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 MAA10496; Sat, 15 Mar 2003 12:50:44 +0300 Message-ID: <02d101c2ead8$601a3140$0203a8c0@goblin> From: "Dmitry Rozmanov" To: "CCL" , "GAMESS List" Subject: frequency analysis in Gamess Date: Sat, 15 Mar 2003 12:50:56 +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 Dear colleagues. Sometimes I want to check if I get a minimum of energy for a geometry, then I do hessian calculation and look at vibrational frequencies. If there are some imaginary ones, then it is a transition state. If I get in Gamess frequencies like 444I mentioned in the beginning of all frequencies it is an imaginery one, but sometimes I get freqs like this: 1 2 3 4 5 FREQUENCY: 48.12 34.36 24.08 9.79 22.17 REDUCED MASS: 3.20156 4.91115 6.01424 6.21468 4.31318 IR INTENSITY: 0.01640 0.00162 0.00396 0.00000 0.00008 Here there are three freqs which are put in the beginning and their values are larger than that of forth one, and they are not marked like imaginery. So what are they? Regards. --- Dmitry. From chemistry-request@server.ccl.net Sat Mar 15 19:20:54 2003 Received: from dux.ru ([193.125.210.65]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h2G0Kr525182 for ; Sat, 15 Mar 2003 19:20:53 -0500 Received: from dux.ru (localhost [127.0.0.1]) by dux.ru (8.12.6/8.12.6) with ESMTP id h2G0PO2T001428 for ; Sun, 16 Mar 2003 03:25:24 +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 h2G0POmI001426 for chemistry@ccl.net; Sun, 16 Mar 2003 03:25:24 +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 BAA13371 for ; Sun, 16 Mar 2003 01:41:12 +0300 Message-ID: <02ee01c2eb44$05e03b40$0203a8c0@goblin> From: "Dmitry Rozmanov" To: "CCL" References: <02d101c2ead8$601a3140$0203a8c0@goblin> <002301c2eb1d$baf82a00$0201a8c0@hppav> Subject: Re: Gamess: CCL:frequency analysis in Gamess Date: Sun, 16 Mar 2003 01:41:30 +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 Thanks for replay. So I can be sure that everything is ok, or I can do something to check it? May be animate them or anything else? Regards. ---Dmitry. ----- Original Message ----- From: "Jim Kress" To: Sent: Saturday, March 15, 2003 9:07 PM Subject: Re: Gamess: CCL:frequency analysis in Gamess > The first 6 frequencies are translations and rotations of the entire > molecule. They should be close to zero, as they are in your case. You can > safely ignore these frequencies unless the program gives you a warning > message. > > Jim > > > ----- Original Message ----- > From: "Dmitry Rozmanov" > To: "CCL" ; "GAMESS List" > Sent: Saturday, March 15, 2003 4:50 AM > Subject: Gamess: CCL:frequency analysis in Gamess > > > > Dear colleagues. > > > > Sometimes I want to check if I get a minimum of energy for a geometry, > then > > I do hessian calculation and look at vibrational frequencies. If there are > > some imaginary ones, then it is a transition state. > > > > If I get in Gamess frequencies like 444I mentioned in the beginning of all > > frequencies it is an imaginery one, but sometimes I get freqs like this: > > > > 1 2 3 4 > 5 > > FREQUENCY: 48.12 34.36 24.08 9.79 > > 22.17 > > REDUCED MASS: 3.20156 4.91115 6.01424 6.21468 > > 4.31318 > > IR INTENSITY: 0.01640 0.00162 0.00396 0.00000 > > 0.00008 > > > > Here there are three freqs which are put in the beginning and their values > > are larger than that of forth one, and they are not marked like imaginery. > > So what are they? > > > > Regards. > > > > --- Dmitry. > > > > > > > > -= 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 > > > > > > > > > > > > > > GAMESS : http://www.msg.ameslab.gov/GAMESS/ > > PC GAMESS : http://classic.chem.msu.su/gran/gamess/ > > List : http://www.gl.ciw.edu/gamess/ > > > GAMESS : http://www.msg.ameslab.gov/GAMESS/ > PC GAMESS : http://classic.chem.msu.su/gran/gamess/ > List : http://www.gl.ciw.edu/gamess/ From chemistry-request@server.ccl.net Sat Mar 15 22:58:45 2003 Received: from mail.staff.site.ntu.edu.au ([138.80.69.54]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h2G3wi529716 for ; Sat, 15 Mar 2003 22:58:44 -0500 Received: from mail.staff.site.ntu.edu.au ([138.80.49.23]) by mail.staff.site.ntu.edu.au with Microsoft SMTPSVC(5.0.2195.5329); Sun, 16 Mar 2003 13:28:35 +0930 Received: by mail.staff.site.ntu.edu.au (sSMTP sendmail emulation); Sun, 16 Mar 2003 13:27:32 +0930 Date: Sun, 16 Mar 2003 13:27:32 +0930 From: Brian Salter-Duke To: CCL Subject: Re: CCL:Gamess: frequency analysis in Gamess Message-ID: <20030316035732.GA2446@monster.ntu.edu.au> Reply-To: Brian Salter-Duke Mail-Followup-To: CCL References: <02d101c2ead8$601a3140$0203a8c0@goblin> <002301c2eb1d$baf82a00$0201a8c0@hppav> <02ee01c2eb44$05e03b40$0203a8c0@goblin> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline In-Reply-To: <02ee01c2eb44$05e03b40$0203a8c0@goblin> User-Agent: Mutt/1.5.3i X-OriginalArrivalTime: 16 Mar 2003 03:58:35.0755 (UTC) FILETIME=[51979BB0:01C2EB70] On Sun, Mar 16, 2003 at 01:41:30AM +0300, Dmitry Rozmanov wrote: > Thanks for replay. > > So I can be sure that everything is ok, or I can do something to check it? > May be animate them or anything else? Look at the Savetz conditions to see if they are translational or rotational. I would also suggets that 41 is not small for these. They should be between 10 and -10 at least. You need to do a tighter optimisation. I prefer to get them between 5 and -5. A rotational frequency of 41 is far too large. Brian. > Regards. > > ---Dmitry. > > ----- Original Message ----- > From: "Jim Kress" > To: > Sent: Saturday, March 15, 2003 9:07 PM > Subject: Re: Gamess: CCL:frequency analysis in Gamess > > > > The first 6 frequencies are translations and rotations of the entire > > molecule. They should be close to zero, as they are in your case. You > can > > safely ignore these frequencies unless the program gives you a warning > > message. > > > > Jim > > > > > > ----- Original Message ----- > > From: "Dmitry Rozmanov" > > To: "CCL" ; "GAMESS List" > > Sent: Saturday, March 15, 2003 4:50 AM > > Subject: Gamess: CCL:frequency analysis in Gamess > > > > > > > Dear colleagues. > > > > > > Sometimes I want to check if I get a minimum of energy for a geometry, > > then > > > I do hessian calculation and look at vibrational frequencies. If there > are > > > some imaginary ones, then it is a transition state. > > > > > > If I get in Gamess frequencies like 444I mentioned in the beginning of > all > > > frequencies it is an imaginery one, but sometimes I get freqs like this: > > > > > > 1 2 3 4 > > 5 > > > FREQUENCY: 48.12 34.36 24.08 9.79 > > > 22.17 > > > REDUCED MASS: 3.20156 4.91115 6.01424 6.21468 > > > 4.31318 > > > IR INTENSITY: 0.01640 0.00162 0.00396 0.00000 > > > 0.00008 > > > > > > Here there are three freqs which are put in the beginning and their > values > > > are larger than that of forth one, and they are not marked like > imaginery. > > > So what are they? > > > > > > Regards. > > > > > > --- Dmitry. > > > > > > > > > > > > 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 > > > > > > > > > > > > > > > > > > > > > GAMESS : http://www.msg.ameslab.gov/GAMESS/ > > > PC GAMESS : http://classic.chem.msu.su/gran/gamess/ > > > List : http://www.gl.ciw.edu/gamess/ > > > > > > GAMESS : http://www.msg.ameslab.gov/GAMESS/ > > PC GAMESS : http://classic.chem.msu.su/gran/gamess/ > > List : http://www.gl.ciw.edu/gamess/ > > > -= 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 > > > > -- Brian Salter-Duke (Brian Duke) b_duke@octa4.net.au Honorary Fellow in Chemistry, NT University, Darwin, NT 0909, Australia. Post: Box 1028, Humpty Doo, NT 0836, Australia. Phone 08-89881600. Fax 08-89881302. http://www.octa4.net.au/linden/brian/