I want to study some non -covalent interactions. Hence, I want to include M06-2X theoretical model instead of B3LYP. But, in my Gaussian it is not available. How, to include or add it in Gaussian?
Just add in the parameter section of your input. Look in the example below:
%nproclinda=1
%nprocshared=12
%mem=6GB
%chk=L1.chk
#p opt=calcall m062x 6-311++g(d,p) pop=(nbo,full) geom=connectivity density=current output=wfn
Probably G09 has the M062X DFT model. Did you check carefully? If not you can use Gamess for M062X calculation.
Just add in the parameter section of your input. Look in the example below:
%nproclinda=1
%nprocshared=12
%mem=6GB
%chk=L1.chk
#p opt=calcall m062x 6-311++g(d,p) pop=(nbo,full) geom=connectivity density=current output=wfn
According to Truhlar's website, M06-2X is in Gaussian 09 as of Rev. A.01. If it is in the regular installation (as it is by rev. D certainly), then you would call it as Ihosvany and Hamed have noted above. However, new functionals are often added in a "testing" framework first and must be called using the IOps. I don't have access to a G09 version as old as yours, so I'm not sure which is the case for you; if you find that the "m062x" keyword doesn't work, I could describe how to get an IOps-only method to run.
yep, just type it in by hand!! edit the file and put m062x somewhere on the # line (and do not include hf or any other method!)
One can use the following keywords in Gaussian 03/Gaussian 09/Gaussian16
#p M062X/6-31+G(d,p) integral=ultrafine
Dear Suvendu Paul , hybrid meta exchange-correlation functionals also called M06 and M06-2X are present in the Gaussian 09 program as I have myself used this functional.
The keyword is # M062X/Basis set integral=ultrafine for close shell system and in case it is an open shell system use A “broken-symmetry” guess .
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