Input 33-cg.02-additional_terms.inp

Commits > Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 > Run foss_cuda_autotools: [foss2022a-cuda-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 4.780000000000000e-02 0.000000000000000e+00 PASS
Eigenvalue 1 -1.483884800000000e+01 -1.483884500000000e+01 7.700000000000001e-06 -2.999999999531155e-06 PASS
Eigenvalue 2 -7.178297000000000e+00 -7.178293999999999e+00 3.590000000000000e-05 -3.000000000419334e-06 PASS
Eigenvalue 3 -7.178297000000000e+00 -7.178293999999999e+00 3.590000000000000e-05 -3.000000000419334e-06 PASS
Eigenvalue 4 -7.152718000000000e+00 -7.152715000000000e+00 3.580000000000000e-05 -3.000000000419334e-06 PASS
Partial charge 1 4.123000000000000e+00 4.123000000000000e+00 2.060000000000000e-02 0.000000000000000e+00 PASS
Partial charge 2 9.690000000000000e-01 9.550000000000000e-01 4.780000000000000e-02 1.400000000000001e-02 PASS
Partial charge 3 9.690000000000000e-01 9.550000000000000e-01 4.780000000000000e-02 1.400000000000001e-02 PASS
Partial charge 4 9.690000000000000e-01 9.550000000000000e-01 4.780000000000000e-02 1.400000000000001e-02 PASS
Compare to other inputs