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

Commits > Commit 7a2379c5947d58fb2522a5e1a0c4903dfa35a523 > Run spack_foss-2023a_mpi_omp

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -3.184210032772406e+02 -3.184210032771824e+02 9.690000000000000e-11 -5.820766091346741e-11 PASS
Energy [step 20] -3.184088237669052e+02 -3.184088237668212e+02 1.100000000000000e-10 -8.401457307627425e-11 PASS
Multipoles [step 0] -1.207133564573526e-03 -1.211520628226222e-03 5.140000000000000e-06 4.387063652695972e-06 PASS
Multipoles [step 20] -2.020313297744211e+00 -2.020315146839614e+00 5.140000000000000e-06 1.849095403017031e-06 PASS
Compare to other inputs