Example: excitation energies CAM-B3LYP: Pyridine¶

Download Pyridine_CAM-B3LYP.run

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/DZ/$n
XC
 LibXC CAM-B3LYP
End
RIHARTREEFOCK
 useme true
End
End Input
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
RIHARTREEFOCK
 useme true
End
End Input
eor