Input 24-adsic_freeze_orbitals.02-td.inp

Commits > Commit b6caf805fea115365f1246dd8a44b3bc3b7dd03a > Run spack_intel-2022a_impi_omp

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -2.002259026478503e+00 -2.002259026478495e+00 1.000000000000000e-04 -8.437694987151190e-15 PASS
Energy [step 100] -1.975208529592940e+00 -1.975208529592941e+00 1.000000000000000e-04 1.554312234475219e-15 PASS
Multipoles [step 0] -1.665334536937735e-15 4.218847493575595e-15 1.000000000000000e-04 -5.884182030513330e-15 PASS
Multipoles [step 100] -1.775880236283137e+00 -1.775880236283155e+00 1.000000000000000e-04 1.842970220877760e-14 PASS
Populations [step 0] 5.898160454685910e-34 0.000000000000000e+00 1.000000000000000e-04 5.898160454685910e-34 PASS
Populations [step 100] -1.723863675538904e-01 -1.723863675538920e-01 1.000000000000000e-04 1.637578961322106e-15 PASS
Ionch [step 0] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ionch [step 100] 9.999999807596134e-01 1.000000000000000e+00 1.000000000000000e-04 -1.924038661726968e-08 PASS
Projections 1-1 [step 0] 2.428612866367530e-17 0.000000000000000e+00 1.000000000000000e-04 2.428612866367530e-17 PASS
Projections 1-1 [step 100] 7.315214730048983e-02 7.315214730048247e-02 1.000000000000000e-04 7.355227538141662e-15 PASS
Ly [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ly [step 100] -9.558326352632207e-16 8.373663656771763e-17 1.000000000000000e-04 -1.039569271830938e-15 PASS
Compare to other inputs