Hello my friends, how are you?
I'm working from an article that uses the following setup for calculations: "B3LYP -D3BJ/6–31 ++ G ∗∗ ", this basis set are using in an article to study DES.
To do optimization and frequency in Gaussian 09, I am using the code below::
# opt freq b3lyp/6-31++g(d,p) guess=save geom=connectivity polar empiricaldispersion=gd3bj
The empirical Dispersion D3BJ is indicate with GD3BJ? or this is diferents dispersions?
Yes. The keywords in Gaussian are 'EmpiricalDispersion=GD3BJ' or 'em=gd3bj'. One should write 'B3LYP-D3(BJ)' in a paper. 'B3LYP-D3BJ' is not strict but can be understood.
I have some extra suggestions on your question:
(1) The full name of 'DES' should be given. Abbreviations 'DES' may make some readers confused since they come from different research fields.
(2) It is possible that you can firstly perform the geometry optimization with no diffuse functions, to save the computational time and avoid possible convergence problems. And secondly perform a single-point calculation with diffuse functions, e.g. to calculate the polarizability. This depends on your studied molecules.
Jingxiang Zou Thank you very much for the reply and for the help.
The suggestions are very useful, I will follow them (>
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