Merge pull request #61 from isi-usc-edu/jtcantin-Add_fe_red_ref_energy

Add ref energy for 55_ts56_0.2_old
isi-usc-edu · Dec 10, 2024 · c588c84 · c588c84
2 parents 2d9ca1f + b2c28eb
commit c588c84
Showing 1 changed file with 8 additions and 1 deletion.
diff --git a/problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json b/problem_instances/problem_instance.fe_red.a8895776-3583-4884-fbc7-d6f9df21a7ac.json
@@ -604,7 +604,14 @@
                 "time_limit_seconds": 172800,
                 "accuracy": 1.0,
                 "enery_units": "millihartree",
-                "energy_target": 0.99
+                "energy_target": 0.99,
+                "reference_energy": -2592.848378223888,
+                "reference_energy_units": "hartree",
+                "reference_energy_uncertainty": 8.911620197292276e-01,
+                "reference_energy_uncertainty_units": "millihartree",
+                "reference_energy_source": "Calculated with Block2 (https://block2.readthedocs.io/)",
+                "reference_energy_method": "DMRG with linear extrapolation to zero discarded weight. Reverse schedule used with orbital ordering based on genetic algorithm optimization with the exchange matrix. See DRMG section of arXiv:2406.06335.",
+                "reference_energy_uncertainty_type": "value +/- uncertainty gives a 95% confidence interval. The uncertainty is from the fit."
             },
             "supporting_files": [
                 {