This is my first attempt at using Gaussian 09W. I am trying to replicate some previously published results. I am trying to do geometry optimization using M06-2X level of theory with the 6-311 G(d,p) basis set. I am not able to figure out where and how do I include M06-2X as well as solvent (water).
Mr. Kumar,
Please pay attention to:
http://www.gaussian.com/g_tech/g_ur/k_scrf.htm
Dear Pratik,
The following command line allows you to perform corresponding calculation:
#m062x/6-311+g(d,p) opt scrf=(pcm, solvent=water)
note that in this way, the "PCM" model is employed while other models are available as well. In addition, 6-311+g** is the synonym of 6-311+g(d,p).
Sincerely,
Saeed
Dear Pratik,
In my opinion, you might be encountering the problem while mentioning the functional (M06-2X). This problem can be solved via two ways.
1. Edit the .com file and replace the functional with M06-2X, then save and run.
2. Put the same (M06-2X) in an additional input dialog box and then run the calculations.
So I was able to perform the calculations based on the suggestions above. I am trying to calculate the energy of the HOMO (image attached). I am unable to figure out if the numbers mentioned are for energy ? Also, what are their units (atomic units?) ?
I figured this out. The 'numbers' I was asking about are energy values (in atomic units, Hartrees) for that particular orbital.
Dear Pratik,
HOMO correspond to the filled orbital (highest in energy) while as LUMO correspond to the vacant orbital (lowest in energy). By default, energy is measured in terms of hatree.
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