CCL: HF-D dispersion software

[Christoph Bannwarth <cbannwar .. uni-bonn.de>]

 Sent to CCL by: Christoph Bannwarth [cbannwar^uni-bonn.de]
 Dear Marco,
as Diego has already pointed out, the D3 method is parametrized for
 Hartree-Fock.
 In ORCA: Run ORCA with the following options:
 ! HF D3BJ
The BJ refers to the Becke-Johnson-damped variant of D3 (which is the
 default).
 In TURBOMOLE:
Choose Hartree-Fock (i.e., do not set $dft) and specifiy in the
 control
 file.:
 $disp3 -bj
In both programs, the dispersion energy will be added to the total
 energy (you can however find its individual contribution in the outputs
 as well).
For the plain dispersion contribution, you can also use the standalone
 dftd3 code from
 Grimme's homepage:
 http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=getd3
 Just run it as
 dftd3 <geometry.xyz> -func hf -bj
 The HF-3c method which Diego also mentioned is a low-cost method.
It combines Hartree-Fock in a minimal basis with D3 and two geometric
 corrections for
 basis set incompleteness and superposition errors.
 (see: http://onlinelibrary.wiley.com/doi/10.1002/jcc.23317/abstract
 )
If you are interested in using this, the method is available in ORCA
 as
 well ( ! HF-3c ).
 I hope, this helps!
 Best regards,
 Christoph