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

Commits > Commit 7a2cd2a0801cf0c9aaf759ff5aac90b0fe91b5f6 > Run spack_foss-2022a_cuda_mpi_omp

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -3.184210032772424e+02 -3.184210032771824e+02 9.690000000000000e-11 -5.996980689815246e-11 PASS
Energy [step 20] -3.184088237669060e+02 -3.184088237668212e+02 1.100000000000000e-10 -8.481038094032556e-11 PASS
Multipoles [step 0] -1.207123502461993e-03 -1.211520628226222e-03 5.140000000000000e-06 4.397125764228843e-06 PASS
Multipoles [step 20] -2.020313293146589e+00 -2.020315146839614e+00 5.140000000000000e-06 1.853693025299918e-06 PASS
Compare to other inputs