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AO -> MO transformation slightly different in CFOUR and MOLPRO #2

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ndattani opened this issue Jan 6, 2019 · 0 comments

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ndattani commented Jan 6, 2019 •

edited

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Argon
FC/(2+d)z

RHF/MOLP:                          -526.800972 402537
RHF/CFOUR:                         -526.800972 402539

RHF-UCCSD/MOLP:                    -526.974192 119488 (molrpo integrals)
RHF-UCCSD/MRCC:                    -526.974192 101056 (cfour integrals)

RHF-UCCSD(T)/MOLP:                 -526.977189 236685 (molrpo integrals)
RHF-UCCSD(T)/MRCC:                 -526.977189 222646 (cfour integrals)

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