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

Commits > Commit c2137da3c7eed40c7b1d2dc83d2ec8c4c87fbf0f > Run foss-cmake-zen4: [foss2023a-mpi, foss-full-mpi]

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -3.184216450128331e+02 -3.184216450128310e+02 1.570000000000000e-11 -2.103206497849897e-12 PASS
Energy [step 20] -3.184094654954679e+02 -3.184094654954693e+02 5.150000000000000e-11 1.421085471520200e-12 PASS
Multipoles [step 0] -1.207846735649595e-03 -1.211520628226222e-03 8.480000000000000e-06 3.673892576626587e-06 PASS
Multipoles [step 20] -2.020306930362881e+00 -2.020306920872538e+00 1.600000000000000e-06 -9.490343177986915e-09 PASS
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