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Core treatment of Dmol3


Because molecule I calculate has organic ligand and heavy metal, I want to use different core treatment setting to organic part and heavy metal. Organic part use All electron, and heavy metal use Effective Core Potentials.

How can I separately set core treatment to each atoms?

CarstenCarsten (Accelrys) 
What you are looking for are DFT semi-core pseudo potentials (DSPPs).

From the help:
  • DFT Semi-core Pseudopots (DSPP) - replaces core electrons by a single effective potential, reducing the computational cost. DSPPs introduce some degree of relativistic correction into the core. These are DFT-based potentials.

For additional details on the use of ECPs in DMol3 see Core treatment under Setting up electronic options.

Effective Core Potentials and DFT Semi-core Pseudopots are not available for the meta-GGA exchange correlation functionals.

Currently, DSPPs and ECPs are provided beginning with element number 21, Sc. For example, in a system containing H, O, Al, Cu, and Au, if you opt to use ECPs or DSPPs, only the core electrons for Cu and Au will be replaced; H, O, and Al will be treated as in the all-electron case.