Input 29-pcm_chlorine_anion.03-ground_state-n60-poisson.inp

Commits > Commit 45adf9b0e5ec0c590d65885bc40efffc0d377767 > Run foss-cmake-zen4: [foss2023a-serial, foss-min]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e+00 0.000000000000000e+00 PASS
eigenvalue [1] -1.718920900000000e+01 -1.718920900000000e+01 1.720000000000000e-13 -3.552713678800501e-15 PASS
eigenvalue [2] -5.622284000000000e+00 -5.622284000000000e+00 2.810000000000000e-07 0.000000000000000e+00 PASS
eigenvalue [3] -5.617175000000000e+00 -5.617175000000000e+00 2.810000000000000e-05 0.000000000000000e+00 PASS
eigenvalue [4] -5.616796000000000e+00 -5.616795999999999e+00 5.620000000000000e-14 -8.881784197001252e-16 PASS
electrons-solvent int. energy -2.707880024000000e+01 -2.707880024000000e+01 1.350000000000000e-07 0.000000000000000e+00 PASS
nuclei-solvent int. energy 2.386250648000000e+01 2.386250648000000e+01 1.190000000000000e-07 0.000000000000000e+00 PASS
molecule-solvent int. energy -3.216293760000000e+00 -3.216293760000000e+00 1.610000000000000e-07 0.000000000000000e+00 PASS
electronic pol. charge -7.841600340000000e+00 -7.841600340000000e+00 7.840000000000000e-14 0.000000000000000e+00 PASS
nuclear pol. charge 6.909971290000000e+00 6.909971290000000e+00 3.450000000000000e-07 0.000000000000000e+00 PASS
Compare to other inputs