# Example: Excited state geometry optimization: N2¶

Two examples for a singlet excited state geometry optimization for N2 . In the second example eigenvector following is used.

First example for a singlet excited state geometry optimization, hybrid functional used.

Needed for such excited state optimizations are the key EXCITATIONS (to calculate excitation energies), the key GEOMETRY (to do a geometry optimization) and the key EXCITEDGO (to select for which excitation a geometry optimization should be performed). In this case a hybrid functional B3LYP is used.

$ADFBIN/adf <<eor TITLE N2 Excited state geometry atoms N 0.0 0.0 -0.7 N 0.0 0.0 0.7 end XC HYBRID B3LYP END BeckeGrid Quality good End GEOMETRY ITERATIONS=30 CONVERGE grad=0.0001 END basis TYPE DZ CORE NONE end excitations LOWEST 10 onlysinglet end EXCITEDGO STATE S-.u 1 OUTPUT=2 end ALLPOINTS eor  Second example is for a singlet excited state geometry optimization with eigenvector following (subkeyword EIGENFOLLOW of key EXCITEDGO), GGA functional used. $ADFBIN/adf <<eor
TITLE N2 Eigenvector follow. Lowest state at the starting geometry is not the lowest at min.
atoms
N          0.0         0.0       -0.55
N          0.0         0.0        0.55
end
XC
GGA Becke Perdew
END
BeckeGrid
Quality good
End
GEOMETRY
ITERATIONS=30
END
basis
TYPE DZ
CORE NONE
end
excitations
LOWEST 10
onlysinglet
end
EXCITEDGO
STATE  A 1
OUTPUT=2
EIGENFOLLOW
end
SYMMETRY NOSYM
eor