Error in Two-Photon Transition Moments with CC3

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haettig
Posts: 2
Joined: 17 Jan 2016, 20:50
First name(s): christof
Last name(s): haettig
Affiliation: RUB, Germany
Country: Germany

Error in Two-Photon Transition Moments with CC3

Post by haettig » 17 Jan 2016, 22:02

I observed that with the current repository version of Dalton the CC3 results for two-photon transitions differ between calculations that do just CC3 and calculations that do CCSD and CC3 in a single run. This indicates that some frequencies and/or excitation energies in CC3 TPA runs are not (always) set properly and might in general be 100% correct.

Christof

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