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
--
v v v v v v v v v v v v v v v v v v v v v
> Peter Reinhardt | <
> Lab. Chimie Theorique | <
> Universite Paris VI | <
> 4 place Jussieu, tour 22/23 | Tel.: +33(0)1 44 27 7508 <
> F -- 75252 Paris, France | Fax.: 4117 <
> email: Peter.Reinhardt at lct.jussieu.fr <
> Web: http://www.lct.jussieu.fr/reinhardt <
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