CCL:G: BSSE and Counterpoise method

[Tanja van Mourik <tanja.vanmourik\a/st-andrews.ac.uk>]

 Sent to CCL by: Tanja van Mourik [tanja.vanmourik%st-andrews.ac.uk]
 Dear Fuji,
>  I found the following model input for the counterpoise method in gaussian
>  manual. In this, counterpoise=2 means this system is composed by two molecules,
>  or HF---HF. The numbers on the right means that this atom belongs to the
>  molecule 1 or 2.
>  Now, in order to calculate BSSE, I want to specify ghost atoms (NewBq key word)
>  for the molecule 2 . Can any one tell me how to do this? I mean I need the
>  syntax.
You do not need to specify the ghost orbitals when using the
 Counterpoise keyword; Gaussian automatically calculates the dimer,
 monomer1+ghost, monomer2+ghost, and monomer-without-ghost energies (all
 at the geometry of the dimer) - five energies in total for a
 two-fragment system.  The monomer+ghost energies are indicated by
 "DCBS"
 (dimer centred basis set), the monomer-without-ghost energies  by
 "MCBS"
 (monomer centred basis set). Gaussian uses these energies to calculate
 the CP-corrected dimer energy and BSSE energy, which are printed at the
 end of the output.
 Hope that helps,
 Tanja
 --
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    Tanja van Mourik
    Royal Society University Research Fellow
    School of Chemistry, University of St. Andrews
    North Haugh, St. Andrews
    Fife KY16 9ST, Scotland (UK)
    email: tanja.vanmourik]|[st-andrews.ac.uk
    web:   http://chemistry.st-and.ac.uk/staffmember.php?id=tvm
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