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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.
The text was updated successfully, but these errors were encountered:
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 aniface=fcidump
option.The text was updated successfully, but these errors were encountered: