Example: Excited state geometry optimization with a constraint: CH2O¶
Download EGO_CH2O_trip_constr.run
#!/bin/sh
# Example for an excited triplet state geometry optimization with a constraint
# included.
# 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 Z-matrix input for the
# coordinates is used, and a constraint is used using the GEOVAR keyword. Note
# that one has to select the state with the irrep name A'', and not with AAA.
$ADFBIN/adf <<eor
atoms zmatrix
C 0 0 0 0.0 0.0 0.0
O 1 0 0 R 0.0 0.0
H 1 2 0 1.0 110.0 0.0
H 1 2 3 1.0 110.0 170.0
end
XC
END
GEOVAR
R=1.2 F
END
GEOMETRY
END
BASIS
TYPE DZ
CORE NONE
end
excitations
davidson
End
LOWEST 5
onlytrip
end
EXCITEDGO
STATE A'' 1
TRIPLET
OUTPUT 2
end
SYMMETRY C(S)
eor