Input 32-tdpcm_methane.01-ground_state.inp

Commits > Commit bb161c2d0107cec853e686df3a469ebc444968d7 > Run foss_mpi_opt_autotools: [foss2023a-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
eigenvalue [1] -1.681004000000000e+01 -1.681004000000000e+01 8.410000000000000e-05 0.000000000000000e+00 PASS
eigenvalue [2] -9.388546000000000e+00 -9.388555000000000e+00 4.690000000000000e-05 9.000000000369823e-06 PASS
eigenvalue [3] -9.387461999999999e+00 -9.387470000000000e+00 4.690000000000000e-04 8.000000001118224e-06 PASS
eigenvalue [4] -9.386702000000000e+00 -9.386710000000001e+00 4.690000000000000e-04 8.000000001118224e-06 PASS
electrons-solvent int. energy 2.222834100000000e-01 2.222834100000000e-01 1.110000000000000e-07 0.000000000000000e+00 PASS
nuclei-solvent int. energy -2.372991100000000e-01 -2.372991100000000e-01 1.190000000000000e-07 0.000000000000000e+00 PASS
molecule-solvent int. energy -1.501570000000000e-02 -1.501570000000000e-02 7.510000000000000e-16 1.734723475976807e-18 PASS
electronic pol. charge -7.889902170000000e+00 -7.889902200000000e+00 3.940000000000000e-06 2.999999981767587e-08 PASS
nuclear pol. charge 7.897282980000000e+00 7.897282980000000e+00 3.950000000000000e-07 0.000000000000000e+00 PASS
Compare to other inputs