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berquistberquist
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ORCA: singly-excited state calculation with over 1000 MOs
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‎ORCA/ORCA6.0/1509.in‎

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! zindo/s printbasis normalprint XYZFILE SP noautostart
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%maxcore 40000
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%output
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print[p_mos] true
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print[P_Overlap] true
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end
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%tddft
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nroots 50
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end
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* xyzfile 0 1 1509.xyz

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