#! /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.

# First the atoms are calculated. To calculate this range-separated functional
# wB97X the RIHARTREEFOCK method is required, and LibXC is needed. For speed
# reasons the atoms are calculated separately, such that these calculations
# might run in parallel. If the BASIS key is used the atoms are calculated
# serially.


for n in H C N O
do
$ADFBIN/adf <<eor
Create $n file=$ADFRESOURCES/DZ/$n
XC
 LibXC wB97X
End
eor
mv TAPE21 $n.t21
rm logfile
done


# Next the excitation energies of Bimane are calculated. Symmetry NOSYM is
# required. The sTDA parameters should be set with the subkeys GRIMMEAEX,
# GRIMMEALPHA, and GRIMMEBETA of the key MODIFYEXCITATION.


$ADFBIN/adf <<eor
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
Fragments
 H H.t21
 C C.t21
 N N.t21
 O O.t21
End
symmetry nosym
excitations
 stda
 onlysing
end
XC
 LibXC wB97X
END
modifyexcitation
 GRIMMEPERTC
 GRIMMEAEX   0.56
 GRIMMEALPHA 4.51
 GRIMMEBETA  8.00
end
eor