Example: sTDA excitation energies RS functional: Bimane
*******************************************************

"Download Bimane_wB97X.run"

   #! /bin/sh


   # Calculation of the excitation energies of Bimane using the simplified Tamm-
   # Dancoff (sTDA) method by Grimme, for a range-separated function. This method
   # is meant for hybrid functionals or range-separated functionals during the SCF.
   # In this example the range-separated functional wB97X is used during the SCF.
   # In the the calculation of the excitation energies the sTDA method is used
   # in which the required integrals are approximated. For range-separated
   # functional one needs to set the parameters manually. Note that the alpha and
   # beta parameters for sTDA for range separated functionals in the Risthaus paper
   # (dx.doi.org/10.1039/C3CP54517B) are mixed up. A TZP or TZ2P basis set is
   # recommended for this method.
   # To use the wB97X range-separated functional LibXC is needed. Symmetry NOSYM is
   # required. The sTDA parameters should be set with the subkeys GRIMMEAEX,
   # GRIMMEALPHA, and GRIMMEBETA of the key MODIFYEXCITATION.


   $AMSBIN/ams <<eor

     Task SinglePoint

     System
       Atoms
        C      1.331698   -1.879605   -0.108603
        C      2.132097   -0.654088   -0.003948
        C      1.302873    0.426430   -0.104903
        C     -1.300787    0.433951   -0.101824
        C     -2.136017   -0.641707    0.001280
        C     -1.342993   -1.871870   -0.104659
        N     -0.000534   -0.021248   -0.324354
        N     -0.004568   -1.403598   -0.331622
        O     -1.679176   -3.039253   -0.043168
        O      1.661467   -3.048960   -0.049039
        C     -1.615093    1.891323   -0.058117
        C     -3.618641   -0.678771    0.170347
        C      1.626055    1.881942   -0.064754
        C      3.614962   -0.700043    0.160744
        H     -4.049414    0.325596    0.200326
        H     -3.887430   -1.197656    1.097229
        H     -4.086348   -1.233771   -0.650635
        H     -1.173280    2.374317    0.820379
        H     -2.696603    2.026980   -0.008719
        H     -1.243008    2.407629   -0.949030
        H      2.707594    2.010775   -0.000483
        H      1.174301    2.373283    0.803861
        H      1.270709    2.395192   -0.964373
        H      4.079173   -1.241294   -0.671464
        H      3.883147   -1.237421    1.077108
        H      4.049818    0.301869    0.208419
       End
     End

     Engine ADF 
       Basis 
         Type DZ
         Core None
       End
       Symmetry nosym
       Excitations
         STDA
         OnlySing
       end
       XC
         LibXC wB97X
       End
       ModifyExcitation
         GRIMMEPERTC
         GRIMMEAEX   0.56
         GRIMMEALPHA 4.51
         GRIMMEBETA  8.00
       end
     EndEngine
   eor
