#!/bin/sh
# Example for a spin-flip excited state geometry optimization with a triplet
# reference, and a frequency calculation afterwards.
# 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 spin-flip excitations are calculated.
AMS_JOBNAME=CH2 $AMSBIN/ams <<eor
System
atoms
C 0.000000 0.000000 0.0
H 0.7 0.0 0.7
H -0.7 0.0 0.7
end
end
Task GeometryOptimization
GeometryOptimization
Convergence
energy 0.0001
gradients 0.0001
End
MaxIterations 50
End
Engine ADF
title CH2 Excited state geometry with triplet reference and spin-flip excitation
excitations
lowest 10
end
excitedgo
output 2
state B2 1
end
forcealda
basis
type DZP
core NONE
end
scf
converge 1.0e-9
end
sftddft
unrestricted
spinpolarization 2
symmetry C(2V)
tda
EndEngine
eor
# Next the frequencies are calculated of the excited state. LoadSystem is used to
# pick up the optimized excited state geometry of the previous calculation.
# Note that in a numerical frequencies calculation symmetry, is turned off except to reduce the
# number of points calculated. Thus irrespective of the specified point group
# symmetry the symmetry label A of SYMMETRY NOSYM should be used to select the
# excited state. Care should be taken to ensure that the correct state is chosen
# in this frequencies calculation as the excited state number can change when
# the point group is changed. In this case instead of 'B2 1' one needs to select
# 'A 2'.
AMS_JOBNAME=ES_FREQUENCIES $AMSBIN/ams <<eor
LoadSystem
File CH2.results/adf.rkf
End
Task SinglePoint
Properties
NormalModes Yes
End
Engine ADF
title CH2 Excited state frequencies with triplet reference and spin-flip excitation
excitations
lowest 10
end
symmetry NOSYM
excitedgo
output 2
state A 2
end
forcealda
basis
core NONE
type DZP
end
scf
converge 1.0e-9
end
sftddft
unrestricted
spinpolarization 2
tda
EndEngine
eor