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sandbox-quantum / Tangelo

A python package for exploring end-to-end chemistry workflows on quantum computers and simulators.
https://sandbox-quantum.github.io/Tangelo/
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NotImplementedError for ROHF in FNO #362

Closed alexfleury-sb closed 11 months ago

alexfleury-sb commented 11 months ago

Our MP2 backend (PySCF) convert automatically the RMP2 to UMP2 when an ROHF mean field is used. This has the side effect of setting the FNO MO coeffs differently per spin, therefore enforcing us to use UHF for spin!=0 molecules.