Example: Excited state geometry optimization: N2¶
Download EGO_N2.run
and Download EGO_N2_EIGENF.run
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
CONVERGE grad=0.0001
END
basis
TYPE DZ
CORE NONE
end
excitations
LOWEST 10
onlysinglet
end
EXCITEDGO
STATE A 1
OUTPUT=2
EIGENFOLLOW
end
SYMMETRY NOSYM
eor