Input 14-fullerene_unpacked.02-td-unpacked.inp

Commits > Commit 3f59639a2c09960e9ce8b923e2789a20396f5ecf > Run spack_foss-2022a_cuda_mpi_omp

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -3.184210032772402e+02 -3.184210032771824e+02 9.690000000000000e-11 -5.775291356258094e-11 PASS
Energy [step 20] -3.184088237669089e+02 -3.184088237668212e+02 1.100000000000000e-10 -8.765255188336596e-11 PASS
Multipoles [step 0] -1.207051053911154e-03 -1.211520628226222e-03 5.140000000000000e-06 4.469574315067943e-06 PASS
Multipoles [step 20] -2.020313261467526e+00 -2.020315146839614e+00 5.140000000000000e-06 1.885372088672455e-06 PASS
Compare to other inputs