I want to use Gaussian 09 d1 to do DFTB calculations with Elstner parameter files and I want to apply dispersion corrections, in my case the BJ corrections as described by Grimme. (EmpiricalDispersion=GD3BJ)
The manual explains how to set environment variables to give the respective parameters for S8 and the ABJ1 and ABJ2, like
export GAUSS_DFTD3_S8=2375000
It works but is tedious in a queueing environment since it means that you have to modify your submit script to set these parameters at runtime if keywords are set.
The big issue is that it becomes totally unfeasible for link jobs.
Has anybody added the parameters to the source code? It is easy to find where to set them but I am not sure about the syntax and if that would be sufficient.
dear Dipankar,
that was not the question. I know how to do DFTB in Gaussian, and I have reported here in research gate how to do it.
The question is about dispersion correction.
This is not a direct answer, but if you have already the skf files and the dispersion correction parameters, the dftb+ code has already implemented the dispersion correction (page 31 of this pdf http://www.dftb-plus.info/fileadmin/DFTB-Plus/public/dftb/r1.2/manual.pdf)
dftb+ is not available to industrial users currently. I have the parameters by mutual agreement but can not have the software. Therefore I am keen to use gaussian.
Dear Andreas
You may use for example such a set of keywords:
# B3LYP/6-31+g(d,p) EmpiricalDispersion=GD3BJ Opt=(MaxCycle=512) SCRF=(Solvent=Chloroform) Int(Grid=UltraFine) SCF=VeryTight ......
Dear colleagues,
My last my answer concerned, of course, standard DFTB calculations and not the DFTB calculations discussed in the original question.
Sorry.
Hello all,
I want to optimize a structure (108 atoms) with 2 Zn atoms. Also, want to include dispersion effect. The functionals and basis sets I am using are:
1) B97D3/lanl2dz IOp(3/76=0572004280)
2) B2PLYPD3/lanl2dz IOp(3/76=0572004280)
Does it make sense to use these functionals and basis set?
Thanks.
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