Input 24-adsic_freeze_orbitals.02-td.inp

Commits > Commit 3f59639a2c09960e9ce8b923e2789a20396f5ecf > Run spack_intel-2023a_serial

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -2.002259026478497e+00 -2.002259026478495e+00 1.000000000000000e-04 -1.776356839400250e-15 PASS
Energy [step 100] -1.975208529592931e+00 -1.975208529592941e+00 1.000000000000000e-04 1.065814103640150e-14 PASS
Multipoles [step 0] -4.027743660395876e-16 4.218847493575595e-15 1.000000000000000e-04 -4.621621859615183e-15 PASS
Multipoles [step 100] -1.775880236283148e+00 -1.775880236283155e+00 1.000000000000000e-04 7.105427357601002e-15 PASS
Populations [step 0] 1.054078340034159e-34 0.000000000000000e+00 1.000000000000000e-04 1.054078340034159e-34 PASS
Populations [step 100] -1.723863675538918e-01 -1.723863675538920e-01 1.000000000000000e-04 2.498001805406602e-16 PASS
Ionch [step 0] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 2.220446049250313e-16 PASS
Ionch [step 100] 9.999999807596135e-01 1.000000000000000e+00 1.000000000000000e-04 -1.924038650624738e-08 PASS
Projections 1-1 [step 0] 1.026683174126351e-17 0.000000000000000e+00 1.000000000000000e-04 1.026683174126351e-17 PASS
Projections 1-1 [step 100] 7.315214730048875e-02 7.315214730048247e-02 1.000000000000000e-04 6.272760089132134e-15 PASS
Ly [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ly [step 100] 1.591453865544631e-15 8.373663656771763e-17 1.000000000000000e-04 1.507717228976914e-15 PASS
Compare to other inputs