TC Jastrow Fitting — Interactive Figures
Interactive plotly versions of the figures in the paper. Hover for values, zoom, toggle traces.
All-electron calculations
All data in this section are from calculations using all-electron methods.
Note: In those calculations, Na and Li specially use core-valence correlation basis sets: for
aug-cc/ano-pV(D+d)Z the Na/Li basis is
aug-cc-pCVDZ,
for aug-cc/ano-pV(T+d)Z it is aug-cc-pCVTZ, etc. The aug-cc-pCVQZ of Li is used for 5Z basis set calculation due
to the lack of higher-order basis sets. This is because the s-valence orbital of Na and Li has non-negligible
correlation with their p-core orbitals, which can not be captured by regular valence basis sets. The comparison of
different basis sets for Na and Li is shown in the
Li/Na Basis Comparison.
Timing
Basis set convergence
Atomization energies by basis
Each link collects discrepancy plots from all groups into one scrollable page.
Full set of all-electron results →
Generated by make figures via
scripts.sh/common/build_and_plot.sh.
ECP calculations
All data in this section are from calculations using effective core potentials (ECPs).
Timing
Note: These timings are from an early implementation of the workflow in which
the SVD projection step (step 00) was run separately before the TC integral construction (step 03 TCHInt).
In the current all-electron workflow the SVD projection is performed internally within step 03 TCHInt.
To compare with all-electron timings, add the 00 projection time to the 03 TCHInt time.
Basis set convergence
Atomization energies by basis
Each link collects discrepancy plots from all groups into one scrollable page.
Full set of ECP results →
Generated by make figures via
scripts.sh/common/build_and_plot.sh.
Comparison across methods
Combines ECP and all-electron SVD results on a shared axis.
ECP (SVD) xTC is shown in orange, AE-Dunning (SVD, aug-cc-pV(X+d)Z) in green,
AE-ANO (SVD, aug-ano-pV(X+d)Z) in purple, and
plain CCSD(T)
in blue. The convergence plot uses a unified basis axis (avDZ,
avTZ, avQZ, av5Z). The per-basis
plots include plain
CCSD(T) at avDZ/avTZ/avQZ/av5Z as fixed reference.
Basis set convergence
Per-molecule discrepancies
Generated by tools/common/cross_method_plots.py.