Example: excitation energies CAM-B3LYP: Pyridine¶

#! /bin/sh

# Calculation of the excitation energies of Pyridine using the range-separated
# functional CAM-B3LYP. First the atoms are calculated. To calculate this range-
# separated functional CAM-B3LYP the RIHARTREEFOCK method is required, and LibXC
# is needed. Note that CAM-B3LYP is not the same as CAMY-B3LYP. 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 the LibXC range separated functionals, like CAM-B3LYP, starting
# from ADF2016.102 the kernel consists of range separated ALDA plus the kernel
# of the range separated exact exchange part. In ADF2016.101 the kernel for
# LibXC range separated functionals, like CAM-B3LYP, was using a 100% ALDA plus
# range separated exact exchange kernel (the ALDA part was not range-separated
# corrected).

for n in H C N
do
$ADFBIN/adf <<eor
Create $n file=$ADFRESOURCES/DZP/$n
XC
 LibXC CAM-B3LYP
End
eor
mv TAPE21 $n.t21
rm logfile
done

# Next the excitation energies of Pyridine are calculated.

$ADFBIN/adf <<eor
Atoms
 N       0.00000000       0.00000000       1.07112000
 C       0.00000000       0.00000000       3.88763000
 C       0.00000000      -1.14432000       1.77593000
 C       0.00000000       1.14432000       1.77593000
 C       0.00000000       1.19947000       3.17299000
 C       0.00000000      -1.19947000       3.17299000
 H       0.00000000      -2.16297000       3.68508000
 H       0.00000000      -2.06734000       1.18970000
 H       0.00000000       0.00000000       4.97897000
 H       0.00000000       2.16297000       3.68508000
 H       0.00000000       2.06734000       1.18970000
End
Fragments
 H H.t21
 C C.t21
 N N.t21
End
excitations
 onlysing
end
XC
 LibXC CAM-B3LYP
End
eor