DFT and ghost basis sets
matt at stchem.bham.ac.uk
Fri Nov 21 12:16:44 GMT 2003
>>>>> Peter REINHARDT writes:
> 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.
For some reason the dummy atoms are not being recognized with the
version that you are using (2000.5). The energy looks reasonable with
Dr. Matt Hodges
School of Chemical Sciences
University of Birmingham
More information about the Molpro-user