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

Commits > Commit 648faf2c6f79684bb4504aeb1ba8c9cb14e3b2f7 > Run spack_foss-2022a_mpi

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -3.184210032772389e+02 -3.184210032771824e+02 9.690000000000000e-11 -5.650235834764317e-11 PASS
Energy [step 20] -3.184088237669076e+02 -3.184088237668212e+02 1.100000000000000e-10 -8.640199666842818e-11 PASS
Multipoles [step 0] -1.207037944314746e-03 -1.211520628226222e-03 5.140000000000000e-06 4.482683911476376e-06 PASS
Multipoles [step 20] -2.020313255754377e+00 -2.020315146839614e+00 5.140000000000000e-06 1.891085236849221e-06 PASS
Compare to other inputs