Input 06-rdmft.02-gs_basis.inp

Commits > Commit daa93de2f371acc02c8ba320d7b5759725cfd1f4 > Run spack_foss-2022a_serial_debug

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-03 0.000000000000000e+00 PASS
RDMFT converged energy -1.150819617800000e+00 -1.150582391700000e+00 1.000000000000000e-03 -2.372261000000986e-04 PASS
RDMFT highest occupation number 1.935739477335000e+00 1.935709828519000e+00 1.000000000000000e-03 2.964881600009406e-05 PASS
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