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Parser fails for output from unrestricted EOM-CCSD #71

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danielhollas opened this issue Mar 15, 2023 · 0 comments
Open

Parser fails for output from unrestricted EOM-CCSD #71

danielhollas opened this issue Mar 15, 2023 · 0 comments

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@danielhollas
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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.

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