I have optimized the geometry of the molecules in a solvent with scrf = cpcm method. Now I want to perform NBO calculation. Do I need to specify the solvent once again for NBO ? I did my NBO calculation for one of my system, one with specifying solvent and other with out specifying the solvent and got slightly different results. If you guys have an idea, would you please tell me which one is correct?? Thank you in advance!!
NBO is not a calculation it is a mere transformation of the wave function, hence an analytical method.
If you are using a model to estimate solvent effects like pcm, then this has of course influence on the molecular structure as well as the electronic structure, as you are applying an external potential. This way you will get slightly different results. Since NBO is a qualitative method to interpret results, this should not matter in your interpretation. Therefore you can do NBO analysis on any of your optimised wave functions.
You do not have to do the calculation again. Specifying the checkpoint file and the keyword density=checkpoint will give you the results in almost no time. This method is also described in the manual (see link).
http://www.gaussian.com/g_tech/g_ur/k_population.htm
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