Input 03-xc.b3lyp_oep.inp

Commits > Commit 97b4f3224f9be7c1ae7006b6639b45be6cefbdcd > Run spack_foss-2023a_serial_debug

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 -5.057347000000000e-02 -5.057615000000000e-02 2.940000000000000e-06 2.679999999997962e-06 PASS
B3LYP OEP Correlation -2.734433000000000e-01 -2.734403300000000e-01 3.280000000000000e-06 -2.969999999991035e-06 PASS
B3LYP OEP Int[n*v_xc] -4.490554300000000e-01 -4.490569900000000e-01 1.690000000000000e-06 1.560000000011552e-06 PASS
B3LYP OEP Total -5.258437000000000e-01 -5.258245950000000e-01 2.100000000000000e-05 -1.910500000001925e-05 PASS
Compare to other inputs