Hyperfine coupling

Default: hyperfine coupling tensors using the Restricted-Unrestricted Approach.

.FCCALC
Calculate the isotropic Fermi-contact contributions to hyperfine coupling tensors

.SDCALC
Calculate the spin-dipole contributions to the hyperfine coupling tensor

.ATOMS
READ (LUCMD,*),ESRNUC
READ (LUCMD,*) (NUCINF(IG), IG = 1, ESRNUC)
Select atoms for which to calculate hyperfine coupling constants. The first line contains the number of atoms and the second line the index of each atom (ordered as in the molecule input file MOLECULE.INP)

.MAX IT
READ (LUCMD,*),MAXESR
The line following gives the maximum number of iterations. (Default = 60)

.PRINT
READ (LUCMD,*),IPRESR
The line following gives the print level for the ESR routines.

.THCESR
READ (LUCMD,*),THCESR
The line following is the threshold for convergence (Default = 1.0D-5)

The following options are obsolete but are kept for backward compatibility. They are replaced by .FCCALC and .SDCALC above which also enables the printing of the tensors of the most important isotopes of the atoms in commonly used units.

.SNGPRP
READ (LUCMD,'(A)'), LABEL
Singlet Operator. The line following is the label in the AOPROPER file.

.TRPPRP
READ (LUCMD,'(A)'), LABEL
Triplet Operator. The line following is the label in the AOPROPER file.