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29.5 Excited states with CIS

Excitation energies can also be calculated using the Configuration-Interaction Singles (CIS) method. This method cannot be expected to give accurate results, but can be used for quite large molecules. The states to be computed are specified similarly as for EOM, e.g.

hf
cis,-3.1,1.2,trans=1


molpro@molpro.net
Oct 10, 2007