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
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