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Skip state-avg based input in MRCI calculation #183

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swmoon-unist opened this issue Apr 14, 2021 · 0 comments
Open

Skip state-avg based input in MRCI calculation #183

swmoon-unist opened this issue Apr 14, 2021 · 0 comments

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@swmoon-unist
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Before MRCI calculation, MCSCF is performed.
In the current code, state-avg scheme is included in both MCSCF and MRCI, but MO may not change in MRCI calculation.
so state-avg in MRCI seems unnecessary.
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@swmoon-unist