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

Commits > Commit 42d5c2c12b8376ac01df1778205b77ce6ca96480 > Run spack_foss-2022a_mpi

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -3.184210032772412e+02 -3.184210032771824e+02 9.690000000000000e-11 -5.877609510207549e-11 PASS
Energy [step 20] -3.184088237669050e+02 -3.184088237668212e+02 1.100000000000000e-10 -8.378719940083101e-11 PASS
Multipoles [step 0] -1.207250633417367e-03 -1.211520628226222e-03 5.140000000000000e-06 4.269994808854755e-06 PASS
Multipoles [step 20] -2.020313348576450e+00 -2.020315146839614e+00 5.140000000000000e-06 1.798263164154434e-06 PASS
Compare to other inputs