Dataset Open Access
Stein, Frederick;
Kühne, Thomas Dae-Song
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"title": "Data to \"Assessment of post-SCF Methods with Localized Basis Sets for Periodic Systems using FCI-QMC\"",
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| All versions | This version | |
|---|---|---|
| Views | 676 | 676 |
| Downloads | 82 | 82 |
| Data volume | 332.9 GB | 332.9 GB |
| Unique views | 630 | 630 |
| Unique downloads | 82 | 82 |