Match Partial charge 25
Commits >
Commit 38482cef62d365e560a63bc8ea1cbd919ea4f861 >
Run intel_omp_autotools: [intel2022a-serial] >
Input 10-fullerene.01-gs.inp
Value | Reference | Precision | Status |
3.997000000000000e+00 | 3.997000000000000e+00 | 2.000000000000000e-02 | PASS |
Command: GREPFIELD(static/info, 'Partial ionic charges', 3, 26)