Example: FDE and COSMO: H2O-NH3¶

Download LoCOSMO_H2O-NH3_TDDFT.run

This is example for a calculation of excitation energies using FDE and localized COSMO, which is based on the LoCOSMO_H2O-NH3 example. The difference is that it includes the calculation of excitation energies (EXCITATION block key), and performs only 1 freeze-and-thaw cycle for H₂ O and NH₃ in COSMO (water). The input for the fragment calculations are not repeated here.

$ADFBIN/adf << EOR
Title FT cycles for H2O-NH3
ATOMS
   H        0.0201   0.6299   0.0000  f=frag1
   O       -0.0370   1.6130   0.0000  f=frag1
   H        0.8936   1.9007   0.0000  f=frag1
   N       -0.0370  -1.4327   0.0000  f=frag2
   H        0.8110  -2.0086   0.0000  f=frag2
   H       -0.5850  -1.6987   0.8244  f=frag2
   H       -0.5850  -1.6987  -0.8244  f=frag2
END
SYMMETRY NOSYM
FRAGMENTS
  frag1  t21.iso.rho1
  frag2  t21.iso.rho2 type=FDE &
     FDEOPTIONS RELAX
  SubEnd
END
XC
  GGA BP86
END
NumericalQuality Good
EXACTDENSITY
SOLVATION
  CHARGED LoCOSMO 3.0
END
EXCITATIONS
END
FDE
  PW91k
  RELAXCYCLES 1
END
EOR