Example: Excited state geometry optimization with a constraint: CH2O¶

Download EGO_CH2O_trip_constr.run

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
LOWEST 5
onlytriplet
end

EXCITEDGO
 STATE A'' 1
 TRIPLET
 OUTPUT=2
end

SYMMETRY C(S)

eor