Table 1 Approximate ground and excited states energies for H2O in the sto-3g basis.
From: Reduction of the molecular hamiltonian matrix using quantum community detection
Excited state | \(E_{CL65}-E_{FCI}\) (kcal/mol) | \(E_{CL52}-E_{FCI}\) (kcal/mol) |
|---|---|---|
0 | 0.05 | 0.68 |
1 | 0.06 | 0.19 |
2 | 0.09 | 0.49 |
3 | 0.02 | 0.51 |
4 | 0.04 | 33.15 |
5 | 0.13 | 17.07 |
