source /lustre/work/ws/ws1/st_st161905-Masterthesis/SPS_A/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\
         charge=0 \
         maxcyc=10000 \
         disp3bj=yes\
         mult=1 \
         scftype=uhf \
	 cosmo=yes \
	 epsilon=89.8 
        ]

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

times
return ok