Match Partial charge 45
Commits >
Commit b45a8fef6ff6ab58f3c67555688c7395ac2833ed >
Run autotools_foss_mpi_omp: [foss2023a-mpi] >
Input 10-fullerene.01-gs.inp
Value | Reference | Precision | Status |
3.999000000000000e+00 | 3.999000000000000e+00 | 2.000000000000000e-02 | PASS |
Command: GREPFIELD(static/info, 'Partial ionic charges', 3, 46)