CALC

The sub key Calc controls what is actually calculated.
The following options are available (Default ALL):

All
Implies all of the other options to this key.
Para
The paramagnetic part
Dia
The diamagnetic part
FC
The Fermi-contact part in case of the Pauli Hamiltonian
SO
The Fermi-contact part in case of the ZORA Hamiltonian

Note that in case of the ZORA Hamiltonian default the scaled ZORA method is used. If the sub key Calc is used, but not the option ALL, then the plain ZORA method is used. For chemical shifts, only compare results with the same options.

 

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