Input 12-tddft-currents-to-maxwell.06-benzene-dipole-and-quadrupole.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run intel_autotools: [intel2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Benzene Energy [step 0] | -3.744578880864127e+01 | -3.744578235744467e+01 | 1.000000000000000e-04 | -6.451196597367925e-06 | PASS |
| Benzene Energy [step 20] | -3.744341454491968e+01 | -3.744343182885780e+01 | 3.000000000000000e-03 | 1.728393812072682e-05 | PASS |
| Benzene Multipoles [step 0] | -1.226866768226279e-14 | 0.000000000000000e+00 | 1.000000000000000e-10 | -1.226866768226279e-14 | PASS |
| Benzene Multipoles [step 20] | 9.086273319686376e-02 | 9.086271425086069e-02 | 1.000000000000000e-06 | 1.894600307195127e-08 | PASS |
| Maxwell dipole field [step 10] | 1.999417899975491e-02 | 1.999417059584510e-02 | 1.000000000000000e-08 | 8.403909804166609e-09 | PASS |