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

Commits > Commit babc485c55a2119a415aa56305cb49f398154cb7 > Run spack_foss-2022a_ppc

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -3.184210032772396e+02 -3.184210032772400e+02 1.590000000000000e-10 3.979039320256561e-13 PASS
Energy [step 20] -3.184088237669055e+02 -3.184088237668212e+02 1.590000000000000e-10 -8.429879017057829e-11 PASS
Multipoles [step 0] -1.207161061433260e-03 -1.211520628226222e-03 5.140000000000000e-06 4.359566792962394e-06 PASS
Multipoles [step 20] -2.020313308059224e+00 -2.020315146839614e+00 5.140000000000000e-06 1.838780390173156e-06 PASS
Compare to other inputs