Input 03-xc.b3lyp_oep.inp

Commits > Commit 45adf9b0e5ec0c590d65885bc40efffc0d377767 > Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]

Matches

Name Value Reference Precision Difference Status
B3LYP OEP Eigenvalue up -1.019138000000000e+00 -1.019171000000000e+00 3.630000000000000e-05 3.299999999994974e-05 PASS
B3LYP OEP Eigenvalue dn -8.378890000000000e-01 -8.379245000000000e-01 3.910000000000000e-05 3.549999999996611e-05 PASS
B3LYP OEP Exchange -5.057882000000000e-02 -5.057615000000000e-02 2.940000000000000e-06 -2.669999999996286e-06 PASS
B3LYP OEP Correlation -2.734373500000000e-01 -2.734403300000000e-01 3.280000000000000e-06 2.979999999985772e-06 PASS
B3LYP OEP Int[n*v_xc] -4.490585300000000e-01 -4.490569900000000e-01 1.690000000000000e-06 -1.540000000022079e-06 PASS
B3LYP OEP Total -5.258054800000000e-01 -5.258245950000000e-01 2.100000000000000e-05 1.911499999995847e-05 PASS
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