BSSE monomers with different multiplicity


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Hi Guillaume,

I have put a fix in for this problem. The code already has some facilities for other features in BSSE calculations but there was no input mechanism to specify these things. I have uploaded a patch for this. Note that this patch is relative to the NWChem-6.3 release code (i.e. without the recent patch for BSSE TDDFT calculations). Please apply the following patch:

1) cd $NWCHEM_TOP/src/task
2) wget http://nwchemgit.github.io/images/Mult-bsse.patch.gz
3) gzip -d Mult-bsse.patch.gz
4) patch -p0 < Mult-bsse.patch
5) recompile

The input that you want for the BSSE block is

 BSSE
MON first 1 2 3 4 5
MON second 6 mult 2
END

The singlet multiplicity is the default so you don't need to specify that for the first monomer.

Best wishes, Huub