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

Commits > Commit 0fe8dcc2cda723db7bfa614b73e6eb662c8bbe1e > Run foss_mpi_opt_autotools: [foss2023a-mpi]

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -3.184216450128354e+02 -3.184216450128310e+02 1.570000000000000e-11 -4.376943252282217e-12 PASS
Energy [step 20] -3.184094654954719e+02 -3.184094654954693e+02 5.150000000000000e-11 -2.557953848736361e-12 PASS
Multipoles [step 0] -1.208007948551609e-03 -1.211520628226222e-03 9.480000000000001e-06 3.512679674612601e-06 PASS
Multipoles [step 20] -2.020306976263311e+00 -2.020306920872538e+00 1.600000000000000e-06 -5.539077285732219e-08 PASS
Compare to other inputs