# calculate four-component perturbation-free molecular orbitals
respect --scf  --inp=4c

# calculate hyperfine coupling tensor
respect --hfcc --inp=4c

# calculate indirect spin-spin coupling constants
# for couplings of atoms: 2-3 , 2-4 , 3-4
respect --sscc --start-data=4c --inp=sscc-23-24
respect --sscc --start-data=4c --inp=sscc-34

# calculate paramagnetic NMR parameters (average over all 2J(H-H) couplings)
util/pNMR-sscc.py --quiet --t=293 --m=2 --coupling="2 3,2 4,3 4" --hfcc=4c.out_hfcc --sscc="4c-sscc-23-24.out_sscc 4c-sscc-34.out_sscc" --label=JJ_H-H
generic_test 4c.out_pnmr-sscc_JJ_H-H

# cleaning
rm -f *.50* *.molden
