From owner-chemistry %-% at %-% ccl.net Mon Apr 18 19:46:00 2011 From: "Vlad vvv900,+,anusf.anu.edu.au" To: CCL Subject: CCL:G: Converting 3D to 2D Message-Id: <-44414-110418193909-2823-UZ1Z/jtBPM1r/gwErsUHWQ[]server.ccl.net> X-Original-From: Vlad Content-transfer-encoding: 7BIT Content-type: text/html; CHARSET=US-ASCII Date: Tue, 19 Apr 2011 09:38:12 +1000 MIME-version: 1.0 Sent to CCL by: Vlad [vvv900],[anusf.anu.edu.au] Hi Laleh,

> I am a graduate student in organic chemistry. As part of my project I
> need to work with Gaussian software. I faced a problem in converting
> 3D gaussian output to 2D. I am wondering if there any way that I can
> do it. I would be grateful if you could help me.

I suggest you to try Jamberoo.

Jamberoo can parse both the input and output Gaussian files. In the case of the output files Jamberoo can extract the optimization information and frequencies data and plot them using the interactive charting. It can also animate vibrations. Jamberoo can also parse Gaussian cube files and visualize the volumetric data (MOs, electrostatic potential).

As for the data presentation you have several options in Jamberoo:

1) You can create the jpeg or png image of your molecular scene.

2) For the high quality graphics you can create input file for the PovRay.

3) Finally, you can create a file in the VRML format and use it for creation of the 3D PDF documents.

Regards,
Vlad