Hyperfine Coupling Elements: *ESR

Calculation of ESR properties  : hyperfine coupling tensors using the Restricted-Unrestricted Approach .

.MAXIT  
READ (LUCMDS,'(I5)'),MAXESR
The line following gives the maximum number of iterations. (Default = 20)

.PRINT  
READ (LUCMDS,'(I5)'),IPRESR
The line following gives the print level for ESR routines.

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

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

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