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Issue026: MRCC can't properly read a fort.55 file when MINP has the ROHF keyword, unless it has extra lines in it #25

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ndattani opened this issue May 20, 2024 · 0 comments

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@ndattani
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ndattani commented May 20, 2024

I'm quite sure that I pointed out an issue related to MRCC reading fort.55 files and the ROHF keyword, circa 2019 (it may have been when using MRCC to do FeMoco calculations with the Reiher1 FCIDUMP, or earlier).

I think it's fair to call this a bug. Ideally, MRCC would not care whether the FCIDUMP/fort.55 was generated from an ROHF or RHF or UHF calculation, and if it needs to know whether it's from an ROHF calculation when using iface=cfour, then ideally there would also be something like an iface=fcidump option.

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