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