Freeware program for viewing gaussian output
By dsakic at Tue, Jul 28 2009 7:26am |
If you would be so kind to recommend a few good free programs for Mac for viewing gaussian outputs. All programms available to me are either linux or windows. I tried avogadro and tried numerous other programms, but they can't display output files, or I have a great problem in installing them (molden for example). Thank you very much!
Davor Sakic
Department of Medicinal Chemistry
Faculty of Pharmacy and Biochemistry
University of Zagreb,
Zagreb, Croatia
davor.sakic@gmail.com
+385(0)915617246
Re:freeware for guassian output
I would recommend MacMolPlt and iMol
http://www.scl.ameslab.gov/~brett/MacMolPlt/
http://www.pirx.com/iMol/index.shtml
Hope that helps.
Regards
Raman
MacMolPlt and iMol
Thanks, but both programms are more for gamess files. iMol just shuts down when i try to open .log file; MacMolPlt says it isn't supported file format. I'm trying to instal OpenBabel and iBabel to convert to other file formats, but iBabel isn't downloading as it should...
Tnx for input
iBabel
Use the beta, there are a number of bug fixes
http://homepage.mac.com/swain/Macinchem/Static/beta/ibabel_beta.html
iBabel
Thanks for the link!
Looks like a great program, the only thing that is missing is vibration visualization, and the fact that I have to convert it before hand to view in the viewer.
Can I convert the output file in a format that saves the frequency calculation?
Thanks for help!
Avogadro
Try Avogadro. It will directly read Gaussian output, including formatted checkpoints (fchk) for orbitals, and vibrational modes and frequencies.
Avogadro homepage
I'll be adding the 0.9.7 Mac binaries today (I was away on vacation), and there's also a nightly Mac build which will be restarted soon:
nightly Mac builds
Avogadro
I really like Avogadro, and currently I'm using Avogadro and then iBabel to convert to prepare for calculation. I used 0.9.5. version, and will soon upgrade :-).
The only problem, besides not opening Gaussian files, is the lack of modifying charges and deleting atoms, continuous switching between navigation tool and every other tool, and the lack of measurments during manipulation.
Thanks for developing Avogadro, it is simply beautifull program.
Freeware program for viewing gaussian output
Molden run fine in Macs last time I used it... , What kind of problems have you found?. JMol can read gaussian output files, also Molekel, wxDragon, VMD, VESTA...
Molden
I have problems installing Molden; obviously I'm not good with source codes, compiling and terminal. Also I didn't suceed in installing Gabedit (MacPort problem) and WebMO (configuring web problem).
Will try other programs. And I will write which satisfies my needs the most.
Also I need to view input and output Gaussian files.
Thanks for input.
Molden
It has been long since I compiled Molden myself but I have downloaded precompiled binaries this very morning and I have checked that they work fine right out the box. There is an info message in the ftp site warning about the posiblity of missing libraries but I have hot found any problem...
Molden
Can you post me the link?
Because for version 4.7 I need to makefile and then activate/deactivate something which confuses me.
Downloading Molden3.9 executable gives me molden3.9.macosx which can't be opened.
Thanks!
Molden
You have a collection of binaries at the molden site in the bin subdirectory, look for theMacOSX
ftp://ftp.cmbi.ru.nl/pub/molgraph/molden/bin
Cheers,
F.J. Modrego
Instructions
I've put instructions for downloading and installing molden here
Instructions
Great! Just another helpful hint. Those binaries have names such as molden4.7.macosX, if you rename it to something without any extension or anything which could appear as an extension, say to molden4_7_macosX the OS recognizes them as executable binaries an you can double click on them without using the terminal. X app starts automagically and you can just can start to use molden without any contact with the teminal...
Molden
Finally I was able to open Molden!
Thanks evreybody, instructions were very helpful!
Now back to business-calculating...
Just one more thing, how many people here use Orca? Does anyone knows when will Orca go parallel on MacOSX? And will it ever get a graphical interface?
molden
Thanks for this, I've added it to the instructions.
Molekel runs without a hitch
Molekel runs without a hitch on Leopard and can visualize spectra. http://molekel.cscs.ch/wiki/pmwiki.php
Hi All ! I am using
Hi All !
I am using gaussview03 for Gaussian. When I make the input file of the interaction of one of the Oxygen of Praseodymium (Pr) interact with One of the hydrogen of histidine. I can model the interaction of Oxygen ( Pr-O) and N-H of histidine and make the input (.gjf) file. This input file I submit the to get the output file. I get the output file within seconds and in output file there is no RHF value. This suggest me that there is no interaction in between O and H or may be I am missing some important parameter to select while making then input file?
Can anyone please suggesting me what is the problem in this output file?
regards,
San