Input 03-xc.b3lyp_fock.inp

Commits > Commit b6caf805fea115365f1246dd8a44b3bc3b7dd03a > Run spack_foss-2022a_cuda_mpi_omp

Matches

Name Value Reference Precision Difference Status
B3LYP Fock Eigenvalue up -1.019138000000000e+00 -1.019171000000000e+00 3.630000000000000e-05 3.299999999994974e-05 PASS
B3LYP Fock Eigenvalue dn -8.378890000000000e-01 -8.379245000000000e-01 3.910000000000000e-05 3.549999999996611e-05 PASS
B3LYP Fock Correlation -2.734373500000000e-01 -2.734403300000000e-01 3.280000000000000e-06 2.979999999985772e-06 PASS
B3LYP Fock Int[n*v_xc] -3.479008900000000e-01 -3.479046950000000e-01 4.190000000000000e-06 3.804999999967862e-06 PASS
B3LYP Fock Total -5.763843000000000e-01 -5.764007400000000e-01 1.810000000000000e-05 1.644000000000645e-05 PASS
Compare to other inputs