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CIS optimization state energy moves unreasonably

Jonas Baltrusaitis
jonas-baltrusaitis@uiowa.edu


I am CIS optimizing structure's 1st excited state. A very interesting behavior I am observing is that the first state calculated out of 4 (lowest energy) moves enormously in energy with the structure optimization from 290 nm to 8445 nm which is absolutely unphysical. The rest of the states stay pretty much the same

than coincides with two bonds adjacent to the opening up as if the structure was unstable.

My question is: am I optimizing to that state (is it the first one or the last one) and how do I solve this problem without resorting to a full blown multireference optimization which would be too expensive for 60 atom molecule. Calculation of course aborts at some point of bond breaking which is not surprising with TDDFT. But we have isolated these structures with bonds closed and we measured their excitation/emission so we know they are stable

JOnas

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