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