Input 24-adsic_freeze_orbitals.02-td.inp

Commits > Commit d48128afc066bfe2b1bb5979f9ee62249e46c834 > Run spack_intel-2023a_serial_omp

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -2.002259026478504e+00 -2.002259026478495e+00 1.000000000000000e-04 -9.325873406851315e-15 PASS
Energy [step 100] -1.975208529592946e+00 -1.975208529592941e+00 1.000000000000000e-04 -4.218847493575595e-15 PASS
Multipoles [step 0] 1.880273534255941e-15 4.218847493575595e-15 1.000000000000000e-04 -2.338573959319654e-15 PASS
Multipoles [step 100] -1.775880236283142e+00 -1.775880236283155e+00 1.000000000000000e-04 1.265654248072678e-14 PASS
Populations [step 0] 2.557343396216451e-35 0.000000000000000e+00 1.000000000000000e-04 2.557343396216451e-35 PASS
Populations [step 100] -1.723863675538901e-01 -1.723863675538920e-01 1.000000000000000e-04 1.942890293094024e-15 PASS
Ionch [step 0] 9.999999999999999e-01 1.000000000000000e+00 1.000000000000000e-04 -1.110223024625157e-16 PASS
Ionch [step 100] 9.999999807596133e-01 1.000000000000000e+00 1.000000000000000e-04 -1.924038672829198e-08 PASS
Projections 1-1 [step 0] -5.057018287703190e-18 0.000000000000000e+00 1.000000000000000e-04 -5.057018287703190e-18 PASS
Projections 1-1 [step 100] 7.315214730049098e-02 7.315214730048247e-02 1.000000000000000e-04 8.507083926190262e-15 PASS
Ly [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ly [step 100] -6.981491049614195e-16 8.373663656771763e-17 1.000000000000000e-04 -7.818857415291371e-16 PASS
Compare to other inputs