Input 03-xc.b3lyp_fock.inp

Commits > Commit ee11de90c734467b7aebfc32d0117fe9ec1eea84 > Run cmake_foss_2022a_full_mpi

Matches

Name Value Reference Precision Difference Status
B3LYP Fock Eigenvalue up -1.019204000000000e+00 -1.019171000000000e+00 3.630000000000000e-05 -3.299999999994974e-05 PASS
B3LYP Fock Eigenvalue dn -8.379600000000000e-01 -8.379245000000000e-01 3.910000000000000e-05 -3.550000000007714e-05 PASS
B3LYP Fock Correlation -2.734433100000000e-01 -2.734403300000000e-01 3.280000000000000e-06 -2.979999999985772e-06 PASS
B3LYP Fock Int[n*v_xc] -3.479085000000000e-01 -3.479046950000000e-01 4.190000000000000e-06 -3.805000000023373e-06 PASS
B3LYP Fock Total -5.764171800000000e-01 -5.764007400000000e-01 1.810000000000000e-05 -1.644000000000645e-05 PASS
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