source /lustre/work/ws/ws1/st_ac145129-st_ac145129/scripts/turbomole.tcl

read_xyz file=geom_opt.xyz coords=geom.c
set tmole_args \
    [ list \
         basis=def2-TZVPD\
         hamiltonian=cam-b3lyp\
         ri_memory=1000\
         accuracy=high\
         use_ri=yes \
         charge=0 \
         maxcyc=10000 \
         disp3bj=no \
         mult=2 \
         scftype=uhf\
         cosmo=yes \
         epsilon=89.8
        ]

 energy theory=turbomole: $tmole_args coords=geom.c

times
return ok