Match Born charge O ZZ w=0.0
Commits >
Commit fc620b07b8352e29314cbb5cb8516e7316f53ec5 >
Run intel_mpi_autotools: [intel2023a-mpi] >
Input 02-h2o_pol_lr.03_h2o_dyn_pol_cmplx.inp
Value | Reference | Precision | Status |
-3.269900000000000e-02 | -3.269900000000000e-02 | 1.630000000000000e-05 | PASS |
Command: LINEFIELD(em_resp/freq_0.0000/born_charges, 7, 3)