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The input for computing excited state gradients and properties using
egrad is exactly the same as for an excited state calculation using
escf, see the previous section. Gradients and properties are
calculated only for one state at a time. By default, this is the
highest excitation specified by $soes (only one IRREP is
allowed). Sometimes, e.g. close to excited state intersections, it may
be necessary to include higher excited states in the initial
excitation vector calculation to prevent root flipping. This is
accomplished using
 $exopt n

which explicitly enforces treatment of the nth state; n must be
less or equal the number of states specified in $soes.
After the input for the ground and excited state calculations has been
set up, an excited state geometry optimization can be started by
issuing the command
nohup jobex ex &
The option ex
forces jobex to call egrad instead of grad
(or rdgrad if ri
is also specified). In each geometry step,
the excitation energy is written on the fourth column in
$energy, and the data group $last excitation energy change
is updated. Otherwise, the excited state optimization proceeds in
exactly the same way as a ground state optimization (see Chapter 3.1).
Next: Excited State Force Constant
Up: How to Perform
Previous: Vertical Excitation and CD
Contents
Index
TURBOMOLE