Input 23-td_qedft_breit_pxlda_adiabatic.02-td.inp

Commits > Commit b6caf805fea115365f1246dd8a44b3bc3b7dd03a > Run spack_foss-2022a_cuda_mpi_omp

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -1.351387940465810e+01 -1.351387940465781e+01 5.000000000000000e-13 -2.895461648222408e-13 PASS
Energy [step 52] -1.351350086579679e+01 -1.351350086579652e+01 5.000000000000000e-13 -2.735589532676386e-13 PASS
Multipoles [step 0] 2.487715303337891e-16 0.000000000000000e+00 1.000000000000000e-15 2.487715303337891e-16 PASS
Multipoles [step 52] -3.793333093338728e-03 -3.793333093268998e-03 1.000000000000000e-13 -6.972981220210173e-14 PASS
Compare to other inputs