From owner-chemistry@ccl.net Thu May 8 09:33:00 2014 From: "Denis Rychkov rychkov.dennis%gmail.com" To: CCL Subject: CCL:G: Gaussian 2 dimensional scan plots Message-Id: <-50051-140508021402-4616-uvxcG1ZVMV9qHghhrqZhEQ{=}server.ccl.net> X-Original-From: Denis Rychkov Content-Type: multipart/alternative; boundary=047d7bd76d1ed9d38004f8dd62aa Date: Thu, 8 May 2014 13:13:36 +0700 MIME-Version: 1.0 Sent to CCL by: Denis Rychkov [rychkov.dennis---gmail.com] --047d7bd76d1ed9d38004f8dd62aa Content-Type: text/plain; charset=UTF-8 Hi, I'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 with 2 angles scan. It looks like this: D61_12_13 = 61.46117939 s 72 5. D14_12_13_16 = 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. --047d7bd76d1ed9d38004f8dd62aa Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi,

I'm quite new to Gaussian and s= truggle with several difficulties with data plotting.
The task is= - to create potential energy surface (PES) of a molecule with 2 angles sca= n.
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.
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