Input 32-tdpcm_methane.01-ground_state.inp

Commits > Commit c7ac96946c926bee5c46ca4221093c1f60753f5a > Run spack_intel-2023a_impi

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
eigenvalue [1] -1.681002100000000e+01 -1.681002100000000e+01 8.410000000000001e-06 0.000000000000000e+00 PASS
eigenvalue [2] -9.388555000000000e+00 -9.388555000000000e+00 4.690000000000000e-05 0.000000000000000e+00 PASS
eigenvalue [3] -9.387470000000000e+00 -9.387470000000000e+00 4.690000000000000e-04 0.000000000000000e+00 PASS
eigenvalue [4] -9.386710000000001e+00 -9.386710000000001e+00 4.690000000000000e-04 0.000000000000000e+00 PASS
electrons-solvent int. energy 2.222829400000000e-01 2.222829400000000e-01 1.110000000000000e-07 0.000000000000000e+00 PASS
nuclei-solvent int. energy -2.372987200000000e-01 -2.372987200000000e-01 1.190000000000000e-07 0.000000000000000e+00 PASS
molecule-solvent int. energy -1.501578000000000e-02 -1.501578000000000e-02 7.510000000000000e-08 1.734723475976807e-18 PASS
electronic pol. charge -7.889902200000000e+00 -7.889902200000000e+00 3.940000000000000e-06 0.000000000000000e+00 PASS
nuclear pol. charge 7.897282980000000e+00 7.897282980000000e+00 3.950000000000000e-07 0.000000000000000e+00 PASS
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