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psi4 in-built cubic grids | sc, 2-stg: 0.002658 sc, wk. : 0.002016 | sc, 2-stg: 0.002320 sc, wk. : 0.002438 | sc, 2-stg: 0.002447 sc, wk. : 0.002644 |
FCC grids | fcc, 2-stg: 0.001405 fcc, wk. : 0.002363 | fcc, 2-stg: 0.000830 fcc, wk. : 0.001144 | fcc, 2-stg: 0.002252 fcc, wk. : 0.003460 |
rotation by 0.5 (100 frames) | rotation by 0.1 (100 frames) | rotation by 0.1 (500 frames) | rotation by 0.05 (100 frames) | |
psi4 in-built cubic grids | sc, 2-stg: 0.002447 sc, wk. : 0.002644 | sc, 2-stg: 0.001717 sc, wk. : 0.002277 | sc, 2-stg: 0.001902 sc, wk. : 0.002425 | |
FCC grids | fcc, 2-stg: 0.002252 fcc, wk. : 0.003460 | fcc, 2-stg: 0.001396 fcc, wk. : 0.001372 | fcc, 2-stg: 0.001153 fcc, wk. : 0.001251 |
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