25.5 Excited states with CIS

Excitation energies can also be calculated using the Configuration-Interaction Singles (CIS) method. By default, singlet excited states are calculated. Triplet excited states can be obtained by setting triplet=1 in EOM card. This method cannot be expected to give accurate results, but can be used for quite large molecules. The states to be computed are specified as in EOM. Setting trans=1 switches on the calculation of dipole transition moments (length gauge), while trans=2 allows to obtain additionally one-electron properties of excited states. By default, dipole moments are calculated. Other required properties can be specified using EXPEC card. trans=0 and 1 work in direct mode.


molpro@molpro.net 2019-05-24