All-electron figures — full index

Combined views

• Basis-set convergence vs SHCI+PBE+CV (all groups)
• Discrepancy vs SHCI+PBE+CV — aug-ano-pV(D+d)Z (all groups)
• Discrepancy vs SHCI+PBE+CV — aug-ano-pV(Q+d)Z (all groups)
• Discrepancy vs SHCI+PBE+CV — aug-ano-pV(T+d)Z (all groups)
• Discrepancy vs SHCI+PBE+CV — aug-cc-pV(D+d)Z (all groups)
• Discrepancy vs SHCI+PBE+CV — aug-cc-pV(Q+d)Z (all groups)
• Discrepancy vs SHCI+PBE+CV — aug-cc-pV(T+d)Z (all groups)

Standard

• Convergence vs SHCI+PBE+CV
• aug-ano-pV(D+d)Z: discrepancy vs SHCI+PBE+CV
• aug-ano-pV(Q+d)Z: discrepancy vs SHCI+PBE+CV
• aug-ano-pV(T+d)Z: discrepancy vs SHCI+PBE+CV
• aug-cc-pV(D+d)Z: discrepancy vs SHCI+PBE+CV
• aug-cc-pV(Q+d)Z: discrepancy vs SHCI+PBE+CV
• aug-cc-pV(T+d)Z: discrepancy vs SHCI+PBE+CV

RC-TC

• Convergence vs SHCI+PBE+CV
• aug-ano-pV(D+d)Z: discrepancy vs SHCI+PBE+CV
• aug-ano-pV(Q+d)Z: discrepancy vs SHCI+PBE+CV
• aug-ano-pV(T+d)Z: discrepancy vs SHCI+PBE+CV
• aug-cc-pV(D+d)Z: discrepancy vs SHCI+PBE+CV
• aug-cc-pV(Q+d)Z: discrepancy vs SHCI+PBE+CV
• aug-cc-pV(T+d)Z: discrepancy vs SHCI+PBE+CV

SVD

• Convergence vs SHCI+PBE+CV
• aug-ano-pV(D+d)Z: discrepancy vs SHCI+PBE+CV
• aug-ano-pV(Q+d)Z: discrepancy vs SHCI+PBE+CV
• aug-ano-pV(T+d)Z: discrepancy vs SHCI+PBE+CV
• aug-cc-pV(D+d)Z: discrepancy vs SHCI+PBE+CV
• aug-cc-pV(Q+d)Z: discrepancy vs SHCI+PBE+CV
• aug-cc-pV(T+d)Z: discrepancy vs SHCI+PBE+CV

FCIQMC Walker Extrapolation

• FCIQMC energies.dat walker-number extrapolations (outlier species: CN, F2, O2, P2, Si2)

Molecule Discrepancy — Refined SVD-xTC Estimates

• Panel (b) of the molecule-discrepancy figure: refined SVD-xTC per-molecule estimates (AVQZ, with FCIQMC and AV5Z substitutions for outliers)

Li/Na Basis Comparison

• Li/Na-contained molecules across different basis sets

Second-Row Elements: +d vs no +d

• Second-row element molecules (Na, Mg, Al, Si, P, S, Cl): +d vs no +d basis augmentation