Visualization

In order to visualize, first create a color code file with the bas_to_syn utility program. According to your data analyzer, we recommend Amira and Molekel (version 4), generate either title_elf.cube and title_esynf.cube files with the sbf_to_cube utility for Molekel. The sbf_to_am utility converts the sbf files to the am format readable by Amira.

Molekel is an Avanced Interactive 3D-graphics package for visulizing molecular and electronic structure data from output of various Quantum Chemistry softwares such as GAUSSIAN94/98, GAMESS-US,ADF, HONDO. It works under UNIX, LINUX and also WINDOWS. It uses the Open/GL, Mesa, GLUT and GLUI libraries. MOLEKEL was designed and developed at University of Geneva and CSCS / ETHZ by Peter F. Flükiger in the early 90ties and later by Stefan Portmann.

Molekel is available at the following URL:
http://www.cscs.ch/molekel

A ppt file explains how to use Molekel. The syn.rgbfile in the SYN directory provides the texture and color codes.

Amira was originally distributed by TGS. The following URL provides useful piece of information and enable to download a documentation brochure and a free trial
http://www.amiravis.com/

The syn.am file in the SYN directory provides the texture and color codes.