#!/bin/sh
# Example for an excited state geometry optimization and frequency calculation.
# 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). The ground state and excited state are open
# shell.
$ADFBIN/adf <<eor
TITLE PH2 Excited state geometry
atoms
P 0.000000 0.000000 0.0
H 0.7 0.0 0.7
H -0.7 0.0 0.7
end
XC
GGA BP86
END
UNRESTRICTED
CHARGE 0 1
BeckeGrid
Quality good
End
ExactDensity
GEOMETRY
ITERATIONS 50
CONVERGE E=0.0001 grad=0.00001
END
SCF
converge 1.0e-9
END
basis
TYPE DZ
CORE NONE
end
excitations
LOWEST 10
onlysing
end
EXCITEDGO
STATE B2 1
OUTPUT 1
end
eor
cp TAPE21 PH2.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 1'. Accurate SCF convergence parameters are used.
$ADFBIN/adf <<eor
TITLE PH2 Excited state frequencies
atoms
P 0.000000 0.000000 0.002878
H 1.258230 0.000000 0.655775
H -1.258230 0.000000 0.655775
end
XC
GGA BP86
END
UNRESTRICTED
CHARGE 0 1
BeckeGrid
Quality good
End
ExactDensity
GEOMETRY
FREQUENCIES
End
END
SCF
converge 1.0e-9
END
basis
TYPE DZ
CORE NONE
end
excitations
LOWEST 10
onlysing
end
EXCITEDGO
STATE A 1
OUTPUT 2
CPKS EPS=0.000001
end
eor