Example: excitation energies CAM-B3LYP: Pyridine¶
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