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