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), and the key EXCITEDGO (to select for which
# excitation a geometry optimization should be performed).
# In this case a hybrid functional B3LYP is used.
$AMSBIN/ams <<eor
System
atoms
N 0.0 0.0 -0.7
N 0.0 0.0 0.7
end
end
Task GeometryOptimization
GeometryOptimization
Convergence
gradients 0.0001
End
End
Engine ADF
title N2 Excited state geometry
allpoints
beckegrid
quality good
end
excitations
lowest 10
onlysing
end
excitedgo
output 2
state S-.u 1
end
basis
type DZ
core NONE
CreateOutput Yes
end
xc
hybrid B3LYP
end
EndEngine
eor
#!/bin/sh
# Example for a singlet excited state geometry optimization with eigenvector
# following (subkeyword EIGENFOLLOW of key EXCITEDGO), GGA functional used.
$AMSBIN/ams <<eor
System
atoms
N 0.0 0.0 -0.55
N 0.0 0.0 0.55
end
end
Task GeometryOptimization
GeometryOptimization
Convergence
gradients 0.0001
End
End
Engine ADF
title N2 Eigenvector follow. Lowest state at the starting geometry is not the lowest at min.
beckegrid
quality good
end
excitations
lowest 10
onlysing
end
excitedgo
eigenfollow
output 2
state A 1
end
basis
core NONE
type DZ
end
symmetry NOSYM
xc
gga Becke Perdew
end
EndEngine
eor
echo "StartGeometry"
$AMSBIN/amsreport ams.results/ams.rkf Geometry-Angstrom
echo "EndGeometry"