Example: Excited state geometry optimization: N2¶
#!/bin/sh
# Example for a singlet excited state geometry optimization for N_2.
# 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
onlysing
end
EXCITEDGO
STATE S-.u 1
OUTPUT 2
end
ALLPOINTS
eor
#!/bin/sh
# Example 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
onlysing
end
EXCITEDGO
STATE A 1
OUTPUT 2
EIGENFOLLOW
end
SYMMETRY NOSYM
eor