Input 14-fullerene_unpacked.03-td-packed.inp

Commits > Commit 08b73ec86c1ce3969ff61040f8f54a592910f9b6 > Run spack_foss-2022a_cuda_mpi_omp

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -3.184210032772418e+02 -3.184210032772400e+02 1.590000000000000e-10 -1.762145984685048e-12 PASS
Energy [step 20] -3.184088237669068e+02 -3.184088237668212e+02 1.590000000000000e-10 -8.560618880437687e-11 PASS
Multipoles [step 0] -1.207191058967536e-03 -1.211520628226222e-03 5.140000000000000e-06 4.329569258686378e-06 PASS
Multipoles [step 20] -2.020313322893695e+00 -2.020315146839614e+00 5.140000000000000e-06 1.823945919632308e-06 PASS
Compare to other inputs