Match Partial charge 20
Commits >
Commit fe1e2fbde8e2f64defe360a8f89092b8d1773e8d >
Run intel-serial: [intel2023a-serial] >
Input 10-vdw_d3_dna.01-gs_novdw.inp
Value | Reference | Precision | Status |
4.145000000000000e+00 | 4.146000000000000e+00 | 2.070000000000000e-02 | PASS |
Command: GREPFIELD(static/info, 'Partial ionic charges', 3, 21)