Do anybody know, good (free-download) program for performing attractive visualisation of structures derived from Gaussian calculations? Options from GaussView 5.08 are rather primitive. Thanks very much for all help!
Avogadro now supports Gaussian outputs. Besides, there are Multiwfn (http://sobereva.com/multiwfn/) and Molden (http://www.cmbi.ru.nl/molden/howtoget.html). You may also try Chemcraft (http://www.chemcraftprog.com/download.html) for 150 days. There are some other suggestions as well in this page: http://glab.cchem.berkeley.edu/mgcf/chemmisc.html.
Mrs/Miss Dresler,
Gabedit, for example (http://gabedit.sourceforge.net/).
Avogadro, Chemcraft, ASE-GUI and VMD can generate really attractive images starting from *.log and *.xyz files. While for Chemcraft there is a 150 days free-trial period the others are completely free for academic purposes. VMD and ASE-GUI in particular have particularly intuitive interfaces with POV-RAY that may allow to generate high quality images for publication purposes. However, to the best of my knowledge, GaussView reamains the best visualization tool for n-layer ONIOM visualization.
Hello Ewa,
Many of the programs mentioned above are very good; I didn't see it mentioned in any of the above responses, but you might also try Molekel, which does a lot of good representations of structures and surfaces. Note that there is a UNIX conversion script that should also be downloaded for converting g09 output on the Molekel website (https://ugovaretto.github.io/molekel/).
There are many as mentioned above. I have used Chemcraft many years ago, that was very good. That gives Z- matrix itself and you can choose different geometry by option included in it. Multiwfn is very useful to calculate and see electrostatic potential. Besides, AIMs is another one.
Hello Ewa,
1- Avogadro:
https://avogadro.cc/
2- Gabedit:
https://sites.google.com/site/allouchear/Home/gabedit/download
3- Molekel (Biosoftware):
http://www.mybiosoftware.com/molekel-5-4-0-3d-molecular-visualization-program.html
These are good enough, I guess, but I am not sure if these are attractive.
Also, there are, of course, more others.
--Best,
Hello Ewa! I used for many years the program Moldraw (www.moldraw.unito.it), which is free for students and universities, to visualize crystal structures, molecular structures, molecular vibration modes and theoretical infrared and Raman spectra. It can read the output of Gaussian calculations or the atomic coordinates for molecular or crystal representations. It is very easy to use.
Hello,
I suggest Jmol:
http://jmol.sourceforge.net/
In the wiki page you found many guides about how to use it with lots of "living" examples (as Jmol has a webscript version). It has the feature to work with scripts (it has its own command line).
Hello Ewa,
in addition to all the options already reported you can try QuteMol, the software is freeware and gives also the possibility to export the structures as .gif files (if you want to make a short animation). The only issue is you cannot modify the structure from inside the program, it is only for visualization purpose.
http://qutemol.sourceforge.net/
Best,
Another good free program is Facio by Masahiko Suenaga. Get it from http://zzzfelis.sakura.ne.jp/
Please, anyone can help for downloading Gaussview 5 free download.
Thanks
I am using Avagadro after expiring the trial version of chemcraft.
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