Hi all,
I have some brilliant data with regards to hydrogen bonding between an organic molecule and explicit water solvents. The delocalised donor-acceptor occupancy levels and energies are all in agreement with similar calculations, plus the bond distance and IR spectra are all in agreement too.
I think my last step I would like to understand is how to visualise the h-bond mediating orbitals i.e, (O-H)* and LP(O(1/2)). I am using pop=(nbo,savenbos). When I load in a formatted check point file I suspect the LP is either HOMO-9 or HOMO-37 in Avogadro. But this seems like complete guess work, as any 9th of something is not an LP (1 / 2) O. How do I mark off between the visual orbitals and the Gaussian NBO numerics?
Thanks
Anthony
It is important to note that the order of the NBOs in the chk file is diferent of that in the NBO file. At the final of the log file (in the nbo section) you can find the correct order for the nbos. Other most easy way is to use the pop=nboread keyword in combination with the $NBO PLOT $END at the final of the input file (after coordinates). Then, the nbo plot files are generate and these can be used by programs as chemcraft to obtain the nbo surface in the correct order as obtained from the nbo output.
Brilliant. Thank you for that. I've now managed to work out the Gaussian orbital number paired with the Avogadro orbital number.
Many thanks.
Here is the details on how to plot NBO orbitals in chemcraft
http://joaquinbarroso.com/2013/03/06/nbo-chemcraft/
Hi Turbasu,
Unfortunately chemcraft has big issues running on Linux/Mac. There is a stable version for Windows but I haven't owned Windows in over 10 years.
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