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excited state geometry opt and intersystem crossing

Jonas Baltrusaitis
jonas-baltrusaitis@uiowa.edu


I would like to touch up on the topic discussed here before: excited state optimization for excitation/emission measurement. With other software packages I tried that on some of my systems and both TDDFT and CI failed due to the intersystem crossing.
Knowing, that Firefly possesses some unique excited state methods, I tried TDDFT and CIS on Firefly. TDDFT does not have gradient implemented and CIS returned weird error:
*** ERROR! KEYWORD  CITYP WAS GIVEN AN ILLEGAL VALUE CIS     .

YOUR $CONTRL HAS AT LEAST ONE SPELLING MISTAKE.

THE JOB IS STOPPING SO YOU CAN FIX IT.

But there clearly was nothing wrong with input:
$contrl scftyp=rhf DFTTYP=BLYP CITYP=cis runtyp=OPTIMIZE COORD=UNIQUE $end
$cis nstate=1 istate=1 MULT=1 $end

My question besides this error is: if intersystem crossing is encountered in firefly with CIS, what other methods I can use for 76 atom organic system to optimize excited state and (maybe) verify minimum with frequency calculations? Or systems with intersystems crossing can not fundamentally be described computationally at all?

thanks

Jonas


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