#! /bin/sh

# Calculation of damped complex polarizabilities of a C2F4-C2H2 complex with POLTDDFT.
# The range-separated CAMY-B3LYP functional is used.
# Range-separated XC functionals that use XCFUN can be used with PolTDDFT,
# if one includes the subkey HDA_fitted in the PolTDDFT key.
# Range-separated XC functionals that use LibXC can not be used with PolTDDFT.

# For PolTDDFT it is very important to use basis sets with specially made
# auxiliary fit sets available in $AMSHOME/atomicdata/ADF/POLTDDFT

$AMSBIN/ams << eor
System
  symmetrize
  Atoms
    F -1.394866 -1.110938 -1.070259
    F -1.394866  1.110938 -1.070259
    F  1.394866 -1.110938 -1.070259
    F  1.394866  1.110938 -1.070259
    C -0.667784  0.000000 -1.088369
    C  0.667784  0.000000 -1.088369
    H -1.244242  0.935429  3.830123
    H -1.244242 -0.935429  3.830123
    H  1.244242  0.935429  3.830123
    H  1.244242 -0.935429  3.830123
    C -0.674558  0.000000  3.833889
    C  0.674558  0.000000  3.833889
  End
End

Task SinglePoint

Engine ADF
  Basis
    Type POLTDDFT/TZP
  End

  Eprint
    Eigval 1000 1000
    Orbpoper -1000 1000
  End

  Poltddft
    Irrep
      A1
      B1
      B2
    SubEnd
    KGrid 100.
    NGrid 4000
    FreqRange 0.02 10.02
    NFreq 500
    Lifetime 0.075
    Cutoff 50.
    HDA_fitted
  End

  xc
    HYBRID CAMY-B3LYP
    xcfun
  End
EndEngine
eor