Hello,
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?
Thanks,
Jay
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?
Thanks,
Jay