Input 03-xc.01-gs.inp

Commits > Commit 08b73ec86c1ce3969ff61040f8f54a592910f9b6 > Run cmake_foss_2022a_min_mpi

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Hartree-Fock energy Total -7.075616800000000e-01 -7.075695600000000e-01 8.729999999999999e-06 7.880000000071163e-06 PASS
Hartree-Fock eigenvalue up -1.128668000000000e+00 -1.128664000000000e+00 4.400000000000000e-06 -3.999999999892978e-06 PASS
Hartree-Fock eigenvalue dn -6.835000000000000e-01 -6.834740000000000e-01 2.860000000000000e-05 -2.599999999997049e-05 PASS
Hartree-Fock Correlation 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Hartree-Fock Correlation 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
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