Input 03-xc.b3lyp_oep.inp

Commits > Commit f1dbe11076ccb3bb542605fe66566061d8720041 > Run spack_foss-2023a_mpi_omp

Matches

Name Value Reference Precision Difference Status
B3LYP OEP Eigenvalue up -1.019204000000000e+00 -1.019171000000000e+00 3.630000000000000e-05 -3.299999999994974e-05 PASS
B3LYP OEP Eigenvalue dn -8.379600000000000e-01 -8.379245000000000e-01 3.910000000000000e-05 -3.550000000007714e-05 PASS
B3LYP OEP Exchange -5.057348000000000e-02 -5.057615000000000e-02 2.940000000000000e-06 2.670000000003225e-06 PASS
B3LYP OEP Correlation -2.734433100000000e-01 -2.734403300000000e-01 3.280000000000000e-06 -2.979999999985772e-06 PASS
B3LYP OEP Int[n*v_xc] -4.490554500000000e-01 -4.490569900000000e-01 1.690000000000000e-06 1.539999999966568e-06 PASS
B3LYP OEP Total -5.258437100000000e-01 -5.258245950000000e-01 2.100000000000000e-05 -1.911499999995847e-05 PASS
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