From owner-chemistry@ccl.net Sun Sep 3 09:45:00 2006 From: "neeraj misra misraneeraj/./gmail.com" To: CCL Subject: CCL:G: vibrational frequency output of GO3W Message-Id: <-32470-060903094320-14988-1oayn+DcuXTPNn4vRaCnRg- -server.ccl.net> X-Original-From: "neeraj misra" Date: Sun, 3 Sep 2006 09:43:20 -0400 Sent to CCL by: "neeraj misra" [misraneeraj#,#gmail.com] Dear ccl'ers, I would be grateful if someone of you could advise me how to pick up the assignments (potential energy distributions) in the vibrational analysis output of a gaussian 03 W run.I have done the vibrational analysis but how to know that which mode (i.e stretch, angle bend, wag, torsion) is having significant contribution at a particular frequency.Anyone who can explain with a gaussian vibrational freq example would be a big help.I realise its a trivial question but it does matter to someone like me who has just started in this. thanks in advance neeeraj From owner-chemistry@ccl.net Sun Sep 3 10:48:00 2006 From: "errol lewars elewars^-^trentu.ca" To: CCL Subject: CCL:G: vibrational frequency output of GO3W Message-Id: <-32471-060903102140-6305-6XIs3LqWxGf1ZimdIfkx+w],[server.ccl.net> X-Original-From: errol lewars Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Sun, 03 Sep 2006 10:23:50 -0400 MIME-Version: 1.0 Sent to CCL by: errol lewars [elewars!=!trentu.ca] 2006 Sept 3 Hello, If what you mean is that you want to see what kind of atomic motion each vibrational frequency corresponds to (stretch, bend, torsional, or some combination of these), then you should use a program that can animate the vibrations, such as GaussView; there are also free programs that can do this. You may be able to puzzle out the motions from the "direction vectors" (Cartesian components of the atomic motions) that Gaussian prints out, but this is much less satisfactory. E. Lewars ==== neeraj misra misraneeraj/./gmail.com wrote: >Sent to CCL by: "neeraj misra" [misraneeraj#,#gmail.com] >Dear ccl'ers, I would be grateful if someone of you could advise me how to pick up the assignments (potential energy distributions) in the vibrational analysis output of a gaussian 03 W run.I have done the vibrational analysis but how to know that which mode (i.e stretch, angle bend, wag, torsion) is having significant contribution at a particular frequency.Anyone who can explain with a gaussian vibrational freq example would be a big help.I realise its a trivial question but it does matter to someone like me who has just started in this. > thanks in advance > neeeraj> > > > > From owner-chemistry@ccl.net Sun Sep 3 12:02:00 2006 From: "neeraj misra misraneeraj__gmail.com" To: CCL Subject: CCL:G: vibrational frequency output of GO3W Message-Id: <-32472-060903115829-14012-IKduzLrAmbSC3YB+RqJBOw%%server.ccl.net> X-Original-From: "neeraj misra" Content-Type: multipart/alternative; boundary="----=_Part_44335_29083124.1157296455377" Date: Sun, 3 Sep 2006 20:44:15 +0530 MIME-Version: 1.0 Sent to CCL by: "neeraj misra" [misraneeraj[-]gmail.com] ------=_Part_44335_29083124.1157296455377 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Thanks for the reply! Actually it is not that I want to animate the vibrations, instead I wish to write the different modes corresponding to a particular frequency.How to identify the modes for example whether it is a C=O stretch or C-C stretch etc.Any help would be a big help. Thanks in advance On 9/3/06, errol lewars elewars^-^trentu.ca wrote: > > Sent to CCL by: errol lewars [elewars!=!trentu.ca] > 2006 Sept 3 > > Hello, > > If what you mean is that you want to see what kind of atomic motion each > vibrational frequency corresponds to (stretch, bend, torsional, or some > combination of these), then you should use a program that can animate > the vibrations, such as GaussView; there are also free programs that can > do this. You may be able to puzzle out the motions from the "direction > vectors" (Cartesian components of the atomic motions) that Gaussian > prints out, but this is much less satisfactory. > > E. Lewars > ==== > > > neeraj misra misraneeraj/./gmail.com wrote: > > >Sent to CCL by: "neeraj misra" [misraneeraj#,#gmail.com] > >Dear ccl'ers, I would be grateful if someone of you could advise me how > to pick up the assignments (potential energy distributions) in the > vibrational analysis output of a gaussian 03 W run.I have done the > vibrational analysis but how to know that which mode (i.e stretch, angle > bend, wag, torsion) is having significant contribution at a particular > frequency.Anyone who can explain with a gaussian vibrational freq example > would be a big help.I realise its a trivial question but it does matter to > someone like me who has just started in this. > > thanks in advance > > neeeraj> > > > -- Neeraj Misra PhD Assoc.Prof in Physics Lucknow University 226007 Phone 0522-2740410 (O) 0522-2335914 (R) ------=_Part_44335_29083124.1157296455377 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
Thanks for the reply! Actually it is not that I want to animate the vibrations, instead I wish to write the different modes corresponding to a particular frequency.How to identify the modes for example whether it is a C=O stretch or C-C stretch etc.Any help would be a big help.
                Thanks in advance

 
On 9/3/06, errol lewars elewars^-^trentu.ca <owner-chemistry..ccl.net> wrote:
Sent to CCL by: errol lewars [elewars!=!trentu.ca]
2006 Sept 3

Hello,

If what you mean is that you want to see what kind of atomic motion each
vibrational frequency corresponds to (stretch, bend, torsional, or some
combination of these), then you should use a program that can animate
the vibrations, such as GaussView; there are also free programs that can
do this. You may be able to puzzle out the motions from the "direction
vectors" (Cartesian components of the atomic motions) that Gaussian
prints out, but this is much less satisfactory.

E. Lewars
====


neeraj misra misraneeraj/./gmail.com wrote:

>Sent to CCL by: "neeraj  misra" [misraneeraj#,#gmail.com]
>Dear ccl'ers, I would be grateful if someone of you could advise me how to pick up the assignments (potential energy distributions) in the vibrational analysis output of a gaussian 03 W run.I have done the vibrational analysis but how to know that which mode (i.e stretch, angle bend, wag, torsion) is having significant contribution at a particular frequency.Anyone who can explain with a gaussian vibrational freq example would be a big help.I realise its a trivial question but it does matter to someone like me who has just started in this.
>                               thanks in advance
>                                                  neeeraj>
>
>
>
>



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--
Neeraj Misra PhD
Assoc.Prof in Physics
Lucknow University 226007
Phone 0522-2740410 (O)
          0522-2335914 (R) ------=_Part_44335_29083124.1157296455377-- From owner-chemistry@ccl.net Sun Sep 3 16:05:01 2006 From: "Jim Kress ccl_nospam]![kressworks.com" To: CCL Subject: CCL:G: vibrational frequency output of GO3W Message-Id: <-32473-060903140453-21586-h9m5MRM0JaVu4SYVGU/N2g]*[server.ccl.net> X-Original-From: "Jim Kress" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Sun, 3 Sep 2006 12:59:25 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam^_^kressworks.com] You know, if you give GAMESS a set of internal coordinates (like a Z matrix), it will do this for you automatically. All you have to do is use the PRTIFC and VIBANL functions in $FORCE, making sure you supply the complete set of internal coordinates in $ZMAT. Jim > -----Original Message----- > From: errol lewars elewars^-^trentu.ca > [mailto:owner-chemistry-*-ccl.net] > Sent: Sunday, September 03, 2006 10:57 AM > To: Kress, Jim > Subject: CCL:G: vibrational frequency output of GO3W > > Sent to CCL by: errol lewars [elewars!=!trentu.ca] > 2006 Sept 3 > > Hello, > > If what you mean is that you want to see what kind of atomic > motion each vibrational frequency corresponds to (stretch, > bend, torsional, or some combination of these), then you > should use a program that can animate the vibrations, such as > GaussView; there are also free programs that can do this. You > may be able to puzzle out the motions from the "direction > vectors" (Cartesian components of the atomic motions) that > Gaussian prints out, but this is much less satisfactory. > > E. Lewars > ==== > > > neeraj misra misraneeraj/./gmail.com wrote: > > >Sent to CCL by: "neeraj misra" [misraneeraj#,#gmail.com] > Dear ccl'ers, > >I would be grateful if someone of you could advise me how to > pick up the assignments (potential energy distributions) in > the vibrational analysis output of a gaussian 03 W run.I have > done the vibrational analysis but how to know that which mode > (i.e stretch, angle bend, wag, torsion) is having significant > contribution at a particular frequency.Anyone who can explain > with a gaussian vibrational freq example would be a big > help.I realise its a trivial question but it does matter to > someone like me who has just started in this. > > thanks in advance > > neeeraj> > > > > > > > > > > > > -= This is automatically added to each message by the mailing > script =- To recover the email address of the author of the > message, please change the strange characters on the top line > to the -*- sign. You can also look up the X-Original-From: line > in the mail header.> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, > Password: search)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > -+-+-+-+-+ > > > > > From owner-chemistry@ccl.net Sun Sep 3 23:04:00 2006 From: "Fuji Fuji yamafuji6++yahoo.com" To: CCL Subject: CCL:G: BSSE and Counterpoise method Message-Id: <-32474-060903225748-21631-xKzbG6KgFel021QMEGNd7A]|[server.ccl.net> X-Original-From: "Fuji Fuji" Date: Sun, 3 Sep 2006 22:57:47 -0400 Sent to CCL by: "Fuji Fuji" [yamafuji6:_:yahoo.com] Dear members, I found the following model input for the counterpoise method in gaussian manual. In this, counterpoise=2 means this system is composed by two molecules, or HF---HF. The numbers on the right means that this atom belongs to the molecule 1 or 2. Now, in order to calculate BSSE, I want to specify ghost atoms (NewBq key word) for the molecule 2 . Can any one tell me how to do this? I mean I need the syntax. MP2/6-31G Counterpoise=2 Opt Counterpoise with Cartesian 0,1 1 0.00 0.00 0.92 1 9 0.17 0.00 2.73 2 1 0.77 0.00 3.43 2 9 0.00 0.00 0.00 1 Thanks. Best Regards