The MolproLog cannot parse the CCSD(T)-F12a and CCSD(T)-F12b energies correctly #2814
Description
Bug Description
I ran the CCSD(T)-F12 calculations on the same input on different versions (Version 2021.3 and Version 2024.3). I am aware that the newer version doesn't explicitly include the a and b in the energy line for CCSD(T)-F12a and CCSD(T)-F12b anymore.
From Version 2021.3:
F12 corrections for ansatz 3C(FIX) added to UCCSD energy. Coupling mode: 15
UCCSD-F12a singles energy -0.016200706538
UCCSD-F12a pair energy -1.992197525174
UCCSD-F12a correlation energy -2.008398231712
Triples (T) contribution -0.073490123135
Total correlation energy -2.081888354847
RHF-UCCSD-F12a energy -461.326866745645
RHF-UCCSD[T]-F12a energy -461.403378030320
RHF-UCCSD-T-F12a energy -461.399695726799
!RHF-UCCSD(T)-F12a energy -461.400356868780
F12 corrections for ansatz 3C(FIX) added to UCCSD energy. Coupling mode: 15
UCCSD-F12b singles energy -0.016200706538
UCCSD-F12b pair energy -1.949544403570
UCCSD-F12b correlation energy -1.965745110108
Triples (T) contribution -0.073490123135
Total correlation energy -2.039235233243
RHF-UCCSD-F12b energy -461.284213624042
RHF-UCCSD[T]-F12b energy -461.360724908717
RHF-UCCSD-T-F12b energy -461.357042605196
!RHF-UCCSD(T)-F12b energy -461.357703747177
From Version 2024.3:
F12 corrections for ansatz 3C(FIX) added to UCCSD energy. Coupling mode: 15
UCCSD-F12a singles energy -0.016200706538
UCCSD-F12a pair energy -1.992197525172
UCCSD-F12a correlation energy -2.008398231710
Triples (T) contribution -0.073490123135
Total correlation energy -2.081888354845
RHF-UCCSD-F12a energy -461.326866745647
RHF-UCCSD[T]-F12 energy -461.403378030322
RHF-UCCSD-T-F12a energy -461.399695726800
!RHF-UCCSD(T)-F12 energy -461.400356868782
F12 corrections for ansatz 3C(FIX) added to UCCSD energy. Coupling mode: 15
UCCSD-F12b singles energy -0.016200706538
UCCSD-F12b pair energy -1.949544403568
UCCSD-F12b correlation energy -1.965745110106
Triples (T) contribution -0.073490123135
Total correlation energy -2.039235233241
RHF-UCCSD-F12b energy -461.284213624043
RHF-UCCSD[T]-F12 energy -461.360724908718
RHF-UCCSD-T-F12b energy -461.357042605197
!RHF-UCCSD(T)-F12 energy -461.357703747178
The ff0657c commit attempts to fix this issue, but it actually only retrieves the value reported at the end of the file generated by newer versions of Molpro, which by default corresponds to the CCSD(T)-F12b energy.
UCCSD(T)-F12/cc-pVDZ-F12 energy= -461.357703747178
Expected Behavior
The parser should correctly identify and extract the CCSD(T)-F12a or CCSD(T)-F12b energy values