Parser fails for output from unrestricted EOM-CCSD
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danielhollas commented
Input file
| 1> ### Generated by AiiDA-ORCA Plugin ###
| 2> ! EOM-CCSD def2-SVP
| 3> %scf
| 4> ConvForced true
| 5> convergence tight
| 6> end
| 7>
| 8> %mdci
| 9> doTDM true
| 10> doLeft true
| 11> nroots 1
| 12> maxcore 3000
| 13> end
| 14>
| 15> * xyzfile 0 2 aiida.coords.xyz
This is likely because unrestricted EOM-CCSD does not yet implement transition dipole moments. This also makes it less useful so I do not consider this bug particularly pressing right now.