Table 1 Details of the convergence of the X2C-CASCI calculation (100 2-spinor orbitals, 88 electrons, 1015 2-spinor determinants) of the ground state of HBrTe (x2c-TZVPall96)
From: Numerically exact configuration interaction at quadrillion-determinant scale
Iteration | Duration (s) | Active Energy (Eh) | ΔE (Eh) | \(\max \{| \Delta {C}_{i}| \}\) | ∥r∥ (Eh) |
|---|---|---|---|---|---|
1 | 122 | −9812.080102321897 | − | − | 2.62 × 10−1 |
2 | 111 | −9812.129587025540 | 4.95 × 10−2 | 5.45 × 10−2 | 8.73 × 10−2 |
3 | 262 | −9812.133341658482 | 3.75 × 10−3 | 1.36 × 10−2 | 3.23 × 10−2 |
4 | 710 | −9812.133735698319 | 3.94 × 10−4 | 2.26 × 10−3 | 1.40 × 10−2 |
5 | 1536 | −9812.133784486688 | 4.88 × 10−5 | 1.08 × 10−3 | 7.14 × 10−3 |
6 | 3293 | −9812.133790409140 | 5.92 × 10−6 | 4.97 × 10−4 | 4.09 × 10−3 |
7 | 6432 | −9812.133791245860 | 8.37 × 10−7 | 1.31 × 10−4 | 2.54 × 10−3 |
8 | 11,565 | −9812.133791408300 | 1.62 × 10−7 | 9.17 × 10−5 | 1.61 × 10−3 |
9 | 20,384 | −9812.133791451150 | 4.28 × 10−8 | 4.25 × 10−5 | 9.71 × 10−4 |
