From owner-chemistry@ccl.net Thu May 8 10:21:00 2014 From: "Jean Jules Fifen julesfifen[*]gmail.com" To: CCL Subject: CCL:G: Gaussian 2 dimensional scan plots Message-Id: <-50052-140508101918-24197-Y+dZXlzaw/ecsJLLHJWbQQ||server.ccl.net> X-Original-From: Jean Jules Fifen Content-Type: multipart/alternative; boundary=20cf3079b90854753f04f8e42afb Date: Thu, 8 May 2014 15:19:13 +0100 MIME-Version: 1.0 Sent to CCL by: Jean Jules Fifen [julesfifen-x-gmail.com] --20cf3079b90854753f04f8e42afb Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Denis, Of course, it is possible. You only need to perform the following tasks: 1. open the window displaying your surface using gaussview; 2. right click on this windows and choose save data; 3. An name your file (.txt or .dat) and save it where you want; You are now able to plot the saved file using origin or ant other plot software. Regards, On Thu, May 8, 2014 at 7:13 AM, Denis Rychkov rychkov.dennis%gmail.com < owner-chemistry[A]ccl.net> wrote: > Hi, > > I'm quite new to Gaussian and struggle with several difficulties with dat= a > plotting. > The task is - to create potential energy surface (PES) of a molecule with > 2 angles scan. > It looks like this: > D61_12_13 =3D 61.46117939 s 72 5. > D14_12_13_16 =3D 18.31423473 s 72 5. > > In fact I can obtain correct .out file and can visualize it with > GaussView. But properties of this graph are very poor (for example it is > impossible to show isolines only or change colours and fonts). Is it > possible to extract data of angles and energies somehow to plot them with > Origin or Excel or smth. else? > > Thanks! > Denis. > --=20 --------------------------------------------------------------------------- *Jean Jules FIFEN*, Ph.D. in Atomic & Molecular Physics Senior Lecturer, =E2=80=8BDepartment of Physics, Faculty of Science, University of Ngaoundere, Cameroon. P.O. BOX 454 Ngaoundere Private: P.O. BOX 547 Ngaoundere Phone number: +972 55 8961001/ +237 75 21 61 39 ---------------------------------------------------------------------------= -------------------------------------- --20cf3079b90854753f04f8e42afb Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Denis,
Of course= , it is possible.
You only need to perform the following tasks:
=
1. open the window displaying your surface using gaussview;
2. right click on this windows and choose save data;
3. An name your file (.txt or .dat) and save it where you want;
You are now able to plot the saved file using origin or ant oth= er plot software.

Regards,
=

On Thu, May 8, 2014 at 7:13 AM, Denis Ry= chkov rychkov.dennis%gmail.com <o= wner-chemistry[A]ccl.net> wrote:
Hi,

I= 9;m quite new to Gaussian and struggle with several difficulties with data = plotting.
The task is - to create potential energy surface (PES) of a molecule w= ith 2 angles scan.
It looks like this:
D61_12_13 =C2=A0 =C2=A0 =3D =C2=A0 =C2=A0 =C2=A0 =C2= =A061.46117939 s 72 5.
D14_12_13_16 =C2=A0=3D =C2=A0 =C2=A0 =C2=A018.314= 23473 s 72 5.

In fact I can obtain correct .ou= t file and can visualize it with GaussView. But properties of this graph ar= e very poor (for example it is impossible to show isolines only or change c= olours and fonts). Is it possible to extract data of angles and energies so= mehow to plot them with Origin or Excel or smth. else?

Thanks!
Denis.



--
<= span style=3D"color:rgb(0,0,255)">--------------------------------------------------------------------= -------
Jean Jules FIFEN,
Ph.D. in= Atomic & Molecular Physics
Senior Lecturer,
=
=E2= =80=8BDepartment of Physics,
<= span style=3D"font-family:courier new,monospace">Faculty of Science,
Uni= versity of Ngaoundere, Cameroon.
P.O. BOX 454 Ngaounder= e
Private: P.O. BOX 547 Ngaoundere
Phone= number: +972 55 8961001/ +237 75 21 61 39 <= span style=3D"font-family:courier new,monospace">
---= ---------------------------------------------------------------------------= -----------------------------------
=C2=A0
--20cf3079b90854753f04f8e42afb--