Author Topic: Dummy atoms and COSMO  (Read 75 times)

cneiss

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Dummy atoms and COSMO
« on: March 08, 2019, 11:44:47 am »
Dear developers,

I tried to perform some calculations using COSMO and a structure that contains dummy atoms.
Apart from the fact that cosmoprep seems not to be familiar with dummy atoms (atomtype "q") ,
the calculation seems only possible if I define a radius >0 for the dummy atoms.
But this is not exactly what I want, I want the dummy atoms to be ignored in the calculation.
(Finally, I want to calculate NICS using mpshift in connection with COSMO)

Would it be possible to implement dummy atoms for COSMO?

Kind regards,
Christian