Input 33-cg.02-additional_terms.inp

Commits > Commit 57f8ca8d342504024fed98c8f4356f69f5870627 > Run foss-cmake-zen4: [foss2023a-serial, foss-full]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 4.780000000000000e-02 0.000000000000000e+00 PASS
Eigenvalue 1 -1.483884600000000e+01 -1.483884600000000e+01 8.250000000000001e-06 0.000000000000000e+00 PASS
Eigenvalue 2 -7.178292000000000e+00 -7.178293999999999e+00 3.590000000000000e-05 1.999999999391378e-06 PASS
Eigenvalue 3 -7.178292000000000e+00 -7.178293999999999e+00 3.590000000000000e-05 1.999999999391378e-06 PASS
Eigenvalue 4 -7.152714000000000e+00 -7.152715000000000e+00 3.580000000000000e-05 1.000000000139778e-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