read_xyz file=in.xyz coords=geom_ini.c

#turbomole

set tmole_args \
    [ list \
         basis=def2-mSVP \
         hamiltonian=pbeh-3c \
         ri_memory=1000 \
         accuracy=high \
         charge=0 \
         maxcyc=10000 \
         disp3bj=yes \
         mult=2\
         scftype=uhf\
         cosmo=yes\
         epsilon=89.8

        ]

#final geometry

set result geom_opt

#geometry optimization

dl-find \
    coords=geom_ini.c \
    theory=turbomole: $tmole_args list_option=full \
    maxcycle=10000 maxupdate=10000 maxene=100000000 maxstep=0.5\
    result=${result}.c tsrelative=false coordinates=mass \

write_xyz file=${result}.xyz coords=${result}.c

# hessian calculation

dl-find \
    coords=${result}.c \
    theory=turbomole: $tmole_args list_option=full \
    thermal=true temperature=300




times
return ok