From owner-chemistry@ccl.net Tue Sep 6 11:02:00 2011 From: "Sergio Manzetti sergio.manzetti(a)gmail.com" To: CCL Subject: CCL:G: Snap shot generator for Gaussian outputs Message-Id: <-45404-110906102744-29306-Z+govhv+cFrGMa6Et5GKfg^-^server.ccl.net> X-Original-From: Sergio Manzetti Content-Type: multipart/alternative; boundary=20cf3079bbf818438004ac46a16f Date: Tue, 6 Sep 2011 16:27:37 +0200 MIME-Version: 1.0 Sent to CCL by: Sergio Manzetti [sergio.manzetti+*+gmail.com] --20cf3079bbf818438004ac46a16f Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Thank you Thomas. But do I need to input certain values in the Gaussian input file, in order to save the trajectory? best wishes Sergio On Tue, Sep 6, 2011 at 1:01 PM, Gkourmpis, Thomas Thomas.Gkourmpis]_[ borealisgroup.com wrote: > Sergio Hi**** > > ** ** > > The easiest way (in my opinion at least) to generate a movie for a reacti= on > along the reaction pathway is via the IRC calculation. If you perform an = IRC > all the different steps are plotted together in the GaussView window. On = the > top left hand side you will see the current and total number of IRC point= s > (1 of 13 for example) and next to it there is a green button. That is the > play/stop button that can animate the process. If you use the File tab th= ere > is an entry called Save Movie. You chose this and the movie is saved.**** > > ** ** > > I hope this helps. If you have difficulties let me know and I=92ll be hap= py > to assist**** > > ** ** > > Thomas**** > > ** ** > > *From:* owner-chemistry+thomas.gkourmpis=3D=3Dborealisgroup.com#ccl.net[m= ailto: > owner-chemistry+thomas.gkourmpis=3D=3Dborealisgroup.com#ccl.net] *On Beha= lf Of > *Sergio Manzetti sergio.manzetti---gmail.com > *Sent:* Tuesday, September 06, 2011 11:54 AM > *To:* Gkourmpis, Thomas > *Subject:* CCL:G: Snap shot generator for Gaussian outputs**** > > ** ** > > Dear CCLs, are there ways of generating "frameshots" as log files or chk > files for gaussian optimization runs? > > In other words generating a series of files for a reaction path? > > Best wishes > > Sergio**** > This Email and any files transmitted with it are confidential and intende= d > solely for the use of the individual or the entity to whom it is addresse= d. > If you have received this Email by error, please notify the sender and > delete the material from any storage device. Borealis extends no warranti= es > and makes no representations as to the accuracy or completeness of the > information provided. It is the customer's responsibility to inspect and > test our products and technical advice in order to satisfy itself as to t= he > suitability of the products and technical advice for the customer's > particular purpose. --20cf3079bbf818438004ac46a16f Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Thank you Thomas. But do I need to input certain values in the Gaussian inp= ut file, in order to save the trajectory?

best wishes

Sergio<= br>
On Tue, Sep 6, 2011 at 1:01 PM, Gkourmpis= , Thomas Thomas.Gkourmpis]_[borealisgr= oup.com <

Sergio Hi

=A0

The easiest way (in my opinion at least) to generate a movie for a reactio= n along the reaction pathway is via the IRC calculation. If you perform an = IRC all the different steps are plotted together in the GaussView window. O= n the top left hand side you will see the current and total number of IRC p= oints (1 of 13 for example) and next to it there is a green button. That is= the play/stop button that can animate the process. If you use the File tab= there is an entry called Save Movie. You chose this and the movie is saved= .

=A0

I hope this helps. If you have difficulties let me know and I=92ll be happ= y to assist

=A0

Thomas

=A0

From: owner-chemistry+thomas.gkourmpis=3D=3Dborealisgroup.com#ccl.net [mailto:owner-chemistry+thomas.gkourmpis=3D=3Dborealisgroup.com#ccl.net] On B= ehalf Of Sergio Manzetti sergio.manzetti---gmail.com
Sent: Tuesday, September 06, 2011 11:54 AM
To: Gkourmpis, = Thomas
Subject: CCL:G: Snap shot generator for Gaussian outputs

=A0

Dear CCLs, are there ways of ge= nerating "frameshots" as log files or chk files for gaussian opti= mization runs?

In other words generating a series of files for a rea= ction path?

Best wishes

Sergio

This Email and any files transmitted with it are confidential and intended = solely for the use of the individual or the entity to whom it is addressed.= If you have received this Email by error, please notify the sender and del= ete the material from any storage device. Borealis extends no warranties an= d makes no representations as to the accuracy or completeness of the inform= ation provided. It is the customer's responsibility to inspect and test= our products and technical advice in order to satisfy itself as to the sui= tability of the products and technical advice for the customer's partic= ular purpose.



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