Input 01-casida.09-spectrum.inp

Commits > Commit b6caf805fea115365f1246dd8a44b3bc3b7dd03a > Run spack_foss-2022a_ppc

Matches

Name Value Reference Precision Difference Status
eps_diff spectrum x 2.902348000000000e-01 2.902348000000000e-01 1.450000000000000e-06 0.000000000000000e+00 PASS
eps_diff spectrum y 1.521638000000000e+01 1.521638000000000e+01 7.610000000000000e-10 0.000000000000000e+00 PASS
eps_diff spectrum z 1.521638000000000e+01 1.521638000000000e+01 7.610000000000000e-10 0.000000000000000e+00 PASS
eps_diff spectrum tot 1.024100000000000e+01 1.024100000000000e+01 5.120000000000000e-03 0.000000000000000e+00 PASS
Petersilka spectrum x 2.605062000000000e-01 2.605062000000000e-01 1.300000000000000e-06 0.000000000000000e+00 PASS
Petersilka spectrum y 2.349590000000000e+01 2.349590000000000e+01 1.170000000000000e-03 0.000000000000000e+00 PASS
Petersilka spectrum z 2.349590000000000e+01 2.349590000000000e+01 1.170000000000000e-03 0.000000000000000e+00 PASS
Petersilka spectrum tot 1.575077000000000e+01 1.575077000000000e+01 7.880000000000000e-05 0.000000000000000e+00 PASS
Casida spectrum x 6.741672000000000e-01 6.741672000000000e-01 3.370000000000000e-06 0.000000000000000e+00 PASS
Casida spectrum y 1.420295000000000e+01 1.420298000000000e+01 7.100000000000000e-05 -3.000000000241698e-05 PASS
Casida spectrum z 1.420295000000000e+01 1.420298000000000e+01 7.100000000000000e-05 -3.000000000241698e-05 PASS
Casida spectrum tot 9.693358000000000e+00 9.693374000000000e+00 4.850000000000000e-05 -1.600000000046009e-05 PASS
CV(2) spectrum x 4.808631000000000e-01 4.808631000000000e-01 2.400000000000000e-06 0.000000000000000e+00 PASS
CV(2) spectrum y 1.181140000000000e+00 1.181154000000000e+00 2.370000000000000e-05 -1.399999999995849e-05 PASS
CV(2) spectrum z 1.181140000000000e+00 1.181155000000000e+00 2.420000000000000e-05 -1.499999999987622e-05 PASS
CV(2) spectrum tot 9.477143000000000e-01 9.477242000000000e-01 1.580000000000000e-05 -9.900000000007125e-06 PASS
Tamm-Dancoff spectrum x 6.050901000000000e-01 6.050901000000000e-01 3.030000000000000e-06 0.000000000000000e+00 PASS
Tamm-Dancoff spectrum y 1.214061000000000e+01 1.214063000000000e+01 6.070000000000000e-05 -1.999999999924285e-05 PASS
Tamm-Dancoff spectrum z 1.214061000000000e+01 1.214063000000000e+01 6.070000000000000e-05 -1.999999999924285e-05 PASS
Tamm-Dancoff spectrum tot 8.295439000000000e+00 8.295448000000000e+00 4.150000000000000e-05 -9.000000000369823e-06 PASS
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