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

Commits > Commit e321051bfbbb5a5d40cc69c07d513888d3b3fbd3 > Run foss-mpi-omp-full: [foss2023a-mpi]

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -3.184216450128270e+02 -3.184216450128310e+02 1.570000000000000e-11 3.979039320256561e-12 PASS
Energy [step 20] -3.184094654954772e+02 -3.184094654954693e+02 5.150000000000000e-11 -7.901235221652314e-12 PASS
Multipoles [step 0] -1.206845873002099e-03 -1.211520628226222e-03 9.480000000000001e-06 4.674755224122690e-06 PASS
Multipoles [step 20] -2.020306494937301e+00 -2.020306920872538e+00 1.600000000000000e-06 4.259352373026104e-07 PASS
Compare to other inputs