I have another simple question just want to know how to take out the effective bond order/wiberg bond index from the output..as i have seen so far there are three WBI values after calculating the NBO so which one to take ????? Thank you
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I believe your question must refer to a spin-polarized calculation analyzed by the NBO program. In that case, three sets of Wiberg bond indices are reported: (i) based on the full electron density, (ii) based on the density of spin-up (alpha) electrons, and (iii) based on the density of the spin-down (beta) electrons. For NBO 6.0, you would take the first value (i), which corresponds to the summed Wiberg bond index of the spin-up (ii) and spin-down (iii) electrons. For NBO 3, the WBI values were computed differently, so you should use the results from the NBO 6.0 program and ignore those from NBO 3.
There is also a different type of bond order you may wish to consider. A recent paper described a new algorithm for computing bond orders that is more widely applicable and robust than prior methods. See the following paper for details: T. A. Manz, "Introducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders," RSC Advances, 7 (2017) 45552-45581 (http://dx.doi.org/10.1039/C7RA07400J ).
The following procedure can be used to compute it from Gaussian outputs:
First, you add the following on the route line of your Gaussian input file to get the .wfx file printed out:
density=current, output=wfx
(Also, you need to specify the desired name of your wfx file at the bottom of the Gaussian input file.)
Then use the free Chargemol program (http://ddec.sourceforge.net) to analyze the .wfx file. It will compute and print the net atomic charges, bond orders, and other information. The printouts are in easy-to-read text files.
Thank You Sir for your answer and suggestion @ Thomas The problem is that we are still using NBO 3 so we need to upgrade to 6.0 version.
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