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Excitation energies and oscillator strengths

This is an example for the calculation of singlet excitation energy and oscillator strength for a system with NSYM = 2 (C$_s$).
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRAL
.DIPLEN
**WAVE FUNCTIONS
.CC
*CC INPUT
.CCSD
.NSYM
 2
*CCEXCI
.NCCEXCI                !number of excited states
 2 1                    !2 states in symmetry 1 and 1 state in symmetry 2
*CCLRSD
.DIPOLE
**END OF DALTON INPUT
Triplet excitation energies can be obtained adding an extra line to .NCCEXCI specifying the number of required triplet excited states for each symmetry class. Note however that linear residues are not available for triplet states (The *CCLRSD sections should be removed).



Dalton Manual - Release 1.2.1