CFOUR_FC_FIELD

Specifies the strength of a Fermi-Contact perturbation as required for finite-field calculations of spin densities and the FC contributions to indirect spin-spin coupling constants. The value must be specified as an integer and the FC strength used by the program will be the value of the keyword \(\times 10^{-6}\). The atom for which the FC perturbation is switched on is specified in the ZMAT file after the CFOUR command line and potential basis set input, as follows %spin density N with N as the number of atom (in (X5,I3) format) in the order they are written by JODA to the MOL file. Be aware that for some atoms, the calculation has to be run in lower symmetry or even without symmetry. (Default : 0)

• Type: integer

• Default: 0