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

Commits > Commit 7a2cd2a0801cf0c9aaf759ff5aac90b0fe91b5f6 > Run spack_foss-2023a_mpi_debug

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -3.184210032772400e+02 -3.184210032771824e+02 9.690000000000000e-11 -5.758238330599852e-11 PASS
Energy [step 20] -3.184088237669054e+02 -3.184088237668212e+02 1.100000000000000e-10 -8.412825991399586e-11 PASS
Multipoles [step 0] -1.207036373205878e-03 -1.211520628226222e-03 5.140000000000000e-06 4.484255020344380e-06 PASS
Multipoles [step 20] -2.020313255090924e+00 -2.020315146839614e+00 5.140000000000000e-06 1.891748690141526e-06 PASS
Compare to other inputs