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Keywords for Module EGRAD

egrad uses the same general keywords as escf and grad, see Sections 17.2.8 and 17.2.10.

The state to be optimized is by default the highest excited state specified in $soes. Note that only one IRREP can be treated at the same time in contrast to escf calculations. When the desired excited state is nearly degenerate with another state of the same symmetry it may be necessary to include higher states in the initial calculation of the excitation energy and vector in order to avoid root flipping. This is accomplished by means of the additional keyword

$exopt n

which explicitly enforces that n-th excited state is optimized. n must not be larger than the number of states specified in $soes.

$nacme

flag to compute Cartesian non-adiabatic coupling vectors between the excited state of interest and the ground state [158]. This option requires the use of weight derivatives in section dft. It is only implemented for C1 symmetry.


next up previous contents index
Next: Keywords for Modules Mpgrad Up: Format of Keywords and Previous: general keywords   Contents   Index
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