extrapolation method

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behnam nikoobakht

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May 29, 2024, 1:37:16 AMMay 29
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Dear all,

I want to compute the excitation energies using the MRCI method and complete basis set (CBS). For some states, I have two roots. I do not know why the extrapolation method only computes one of the roots. Do I have to compete separately for each root or is there a way to compute for both roots?

Thank you
Behnam
io2.tar.xz
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