***,cosmo_water2 ! roh=1.1 an=105.0 symmetry,nosym geometry={ ANGSTROM O; H1, O, roh; H2, O, roh, H1, an; } basis=cc-pVDZ {hf; cosmo, epsilon=5.0} ! use the dielectric constant 5.0 {hf; cosmo, epsilon=5.0; ! use the dielectric constant 5.0 rad,O,1.8} ! and the oxygen radius 1.8 Angstroem