Input 12-tddft-currents-to-maxwell.06-benzene-dipole-and-quadrupole.inp

Commits > Commit 648faf2c6f79684bb4504aeb1ba8c9cb14e3b2f7 > Run spack_foss-2022a_ppc

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578235744483e+01 -3.744578235744467e+01 1.000000000000000e-04 -1.563194018672220e-13 PASS
Benzene Energy [step 20] -3.744340809476215e+01 -3.744343182885780e+01 3.000000000000000e-03 2.373409564881968e-05 PASS
Benzene Multipoles [step 0] 5.397419391059593e-15 0.000000000000000e+00 1.000000000000000e-10 5.397419391059593e-15 PASS
Benzene Multipoles [step 20] 9.086273215006796e-02 9.086271425086069e-02 1.000000000000000e-06 1.789920726913419e-08 PASS
Maxwell dipole field [step 10] 1.999417102694339e-02 1.999417059584510e-02 1.000000000000000e-08 4.310982855415535e-10 PASS
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