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Re: NBO 5.0 or 4.0 ...

Masoud Nahali
masoudnahali@gmail.com


Dear Users

I have run a NBO test with considering natural resonance theory (NRT) by Firefly and it seems that NBO 5.0 has been linked to Firefly. Firefly performs the NBO very good. As you may know the NBO 3.0 which has some bugs was linked to Gaussian 03 and 09 and one must compile the NBO 5.0 code along with the code of Gaussian 09 to use the capability of NBO 5.0; But by Firefly this is too comfort and ready to use. I appreciate Alex Granovsky.

NBO Homepage (http://www.chem.wisc.edu/~nbo5/nbo59.htm:)
Can NBO 5.9 be used to upgrade binary G09?
No. Upgrading the l607.exe of binary G09 requires strict consistency with the hardware and software environment employed by Gaussian Inc., so at present only source G09 users have the possibility of this upgrade.


Masoud Nahali




On Wed Oct 6 '10 8:55pm, Masoud Nahali wrote
--------------------------------------------
>Dear Professor Granovsky

>Which version of NBO has been linked to Firefly ?

>  Sincerely Yours
>-----------------
>Masoud Nahali
>PhD Student of Physical Chemistry
>Sharif University of Technology
>


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