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April 25, 2019

Parsing of more results from Gaussian 09 Log Out | Topics | Search
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Thorsteinn Adalsteinsson
Unregistered guest
Posted on Saturday, January 28, 2012 - 12:57 am:   

I find the parser in WebMO outstanding in general, but there are two computational routines that I would like to see added.

The first one is when you have G09 calculate the J coupling constants in NMR spectroscopy, example:

#N HF/6-31G(d') NMR=Mixed
...

Another less useful, but could be handy would be parsing of vibration/coupling constants in FREQ calculations, example:

#N HF/6-31G(d') FREQ=VibRot
...
or
#N HF/6-31G(d') FREQ=Anharmonic
...

Thorsteinn
JR Schmidt
Moderator
Username: Schmidt

Post Number: 223
Registered: 11-2006
Posted on Saturday, January 28, 2012 - 12:22 pm:   

Thanks for the suggestions. The former, in particular, is on our radar for future inclusion.
Soren
Unregistered guest
Posted on Monday, May 07, 2012 - 4:39 pm:   

I agree that the perl scripts for parsing Gaussian outputs are the best available. That said, I would be interested in being able to follow more physical parameters during an optimization or potential energy surface scan. Of interest are spin density, forces on nuclei and/or RMS force for optimizations, and excitation energies for points on a scan or optimization.

Also, since WebMO is such a great resource for visualizing the NBO concepts, and U WI is the home of this formalism - I would love to have a full NBO input and parsing capability.

I have been thinking I would work with the perl scripts to allow these functions, but so far I have been unable to set aside the time to work on this myself.
JR Schmidt
Moderator
Username: Schmidt

Post Number: 252
Registered: 11-2006
Posted on Wednesday, May 09, 2012 - 5:45 pm:   

The NBO parsing is fairly comprehensive, but certainly not complete. Expanding these capabilities, including calculation setup, is on the long term list.

Forces, and forces during optimization, are also things on my long term list!
John Keller
Unregistered guest
Posted on Saturday, December 05, 2015 - 2:32 am:   

Parsing of Gaussian 09/NBO3 output is fairly comprehensive, but not for G09/NBO6, at least for WebMO 15. I realize not everyone has purchased NBO6, but it is compatible with most QM programs. How well does WebMO 16 parse G09/NBO6 output?
JR Schmidt
Moderator
Username: Schmidt

Post Number: 483
Registered: 11-2006
Posted on Saturday, December 05, 2015 - 8:09 am:   

WebMO 15 and 16 both parse the NAOs, NHOs, and NBOs from NBO 5 and 6, unless later changes in NBO 6 have broken something. What properties are you looking for?
John Keller
Unregistered guest
Posted on Saturday, December 05, 2015 - 2:37 pm:   

Thanks! Running NBO6 from Gaussian 09 requires the "nbo6read" keyword, not "nboread". Now I see that making that change in the Natural Bond Orbitals input template will give the full WebMO output in terms of visualizing NBOs and NHOs etc.
John Keller
Unregistered guest
Posted on Thursday, December 10, 2015 - 2:57 pm:   

More on parsing NBO output. Reference job 221648.
In the NBO View Job page, in the NHO output table, the hybridization of Se in the Se-Br bond is missing. This is a general result when WebMO parses NBO output when there is a bond polarized away from the central atom. If you look at the NBO section in the .log file, the value is present in the NBO table: in this case, the fractional p value for Se = 0.965. This happens with both NBO3 and NBO6 run as Gaussian 09 plugins. I wouldn't bother to mention this, except that this value is very relevant in NBO calculations where one is looking at Bent's Rule effects in various molecules.

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