#!/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), 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 spin-flip excitations are
# calculated.
$ADFBIN/adf <<eor
TITLE CH2 Excited state geometry with triplet reference and spin-flip excitation
atoms
C 0.000000 0.000000 0.0
H 0.7 0.0 0.7
H -0.7 0.0 0.7
end
XC
END
UNRESTRICTED
CHARGE 0 2
GEOMETRY
ITERATIONS 50
CONVERGE E=0.0001 grad=0.00001
END
SCF
Converge 1.0e-9
END
basis
TYPE DZP
CORE NONE
end
excitations
LOWEST 10
end
TDA
SFTDDFT
FORCEALDA
EXCITEDGO
STATE B2 1
OUTPUT 2
end
SYMMETRY C(2V)
eor
cp TAPE21 CH2.t21
# Next the frequencies are calculated of the excited state. A restart is used to
# pick up the 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'.
$ADFBIN/adf <<eor
TITLE CH2 Excited state frequencies with triplet reference and spin-flip excitation
atoms
C 0.000000 0.000000 0.0
H 0.7 0.0 0.7
H -0.7 0.0 0.7
end
RESTART
File CH2.t21
End
XC
END
UNRESTRICTED
CHARGE 0 2
GEOMETRY
FREQUENCIES
End
END
SCF
Converge 1.0e-9
END
basis
TYPE DZP
CORE NONE
end
excitations
LOWEST 10
end
TDA
SFTDDFT
FORCEALDA
EXCITEDGO
STATE A 2
OUTPUT 2
end
SYMMETRY C(2V)
eor