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UHF-CCSDT vs ROHF-CCSDT 2rdm

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2 weeks 2 days ago - 2 weeks 2 days ago #1161 by huangbi
Dear mrcc users/developers,

Could anyone enlighten me on the difference between the two first/second-order reduced density matrices (1-/2-rdm) generated by ROHF-CCSDT/cc-pcvdz and UHF-CCSDT/cc-pcvdz for He atom with spin multiplicity 3? Namely, i) for 1rdm (terminated with 0 0), why are there 5 same lines (in bold font below) in the case of uhf-ccsdt? ii) can one print the 4 components of 2rdm seperately for the UHF-CC case?
 
==> he-sm3-rohf-ccsdt/CCDENSITIES <==
 -0.50000000000000000000E+00   1   1   2   2
  0.10000000000000000000E+01   1   2   1   2
 -0.50000000000000000000E+00   1   2   2   1
 -0.50000000000000000000E+00   2   1   1   2
  0.10000000000000000000E+01   2   1   2   1
 -0.50000000000000000000E+00   2   2   1   1
  0.10000000000000000000E+01   1   1   0   0
  0.10000000000000000000E+01   2   2   0   0

==> he-sm3-uhf-ccsdt/CCDENSITIES <==
 -0.50000000000000000000E+00   1   1   2   2
  0.10000000000000000000E+01   1   2   1   2
 -0.50000000000000000000E+00   1   2   2   1
 -0.50000000000000000000E+00   2   1   1   2
  0.10000000000000000000E+01   2   1   2   1
 -0.50000000000000000000E+00   2   2   1   1
  0.00000000000000000000E+00   0   0   0   0
  0.00000000000000000000E+00   0   0   0   0
  0.00000000000000000000E+00   0   0   0   0

  0.10000000000000000000E+01   1   1   0   0
  0.10000000000000000000E+01   2   2   0   0
  0.00000000000000000000E+00   0   0   0   0
  0.00000000000000000000E+00   0   0   0   0


Best,
Bing
Last edit: 2 weeks 2 days ago by huangbi.

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