DFT and ghost basis sets

Peter REINHARDT reinh at lct.jussieu.fr
Fri Nov 21 10:41:23 GMT 2003


Dear MOLPRO users/developpers,

is there a possibility to calculate a monomer of a dimer system, with
the ghost basis set attached to the other monomer, in DFT?

For HF and Post-HF methods this works fine, but results for DFT are 
complete nonsense (due to grid parameters?) for the monomers.

I attach a model input:

basis=cc-pvtz;
geomtyp=xyz;
geometry={
   8
one NH3 of a NH3 dimer
N1,-0.15426205E+01,-0.41910838E-05, 0.64928423E-01
H2,-0.52595614E+00,-0.41868504E-05, 0.38800582E-01
H3,-0.18667036E+01, 0.82166744E+00,-0.43896784E+00
H4,-0.18667068E+01,-0.82159842E+00,-0.43909199E+00
N5, 0.14563893E+01,-0.41789127E-05,-0.12144855E-01
H6, 0.19420941E+01, 0.13924664E-03,-0.90566589E+00
H7, 0.17577873E+01, 0.82170591E+00, 0.50577484E+00
H8, 0.17577841E+01,-0.82179368E+00, 0.50565067E+00
}

dummy,N5;
dummy,H6;
dummy,H7;
dummy,H8;

ks,b-lyp;
wf,10;

----

The total energy tends to about -92 a.u. which is a little too low 
compared to something like -56 a.u. for a single NH3 molecule. The 
dimer comes out correctly.

Any help would be kind,
   yours,
     Peter Reinhardt
    
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