TABLE I.
Comparison of accuracy gain and computational overhead of cc-pV6Z-RI ph-projection against canonical cc-pVQZ-RI for molecules in Fig. 2 (geometries and more detailed results are given in the supplementary material). All calculations were carried out at the RPA@PBE/cc-pVQZ level with 12 concurrent evaluation threads on an Intel E5-2620@2.0GHz architecture.
Molecule | A | B | C |
---|---|---|---|
Canonical RI error (meV) | 30.2 | 40.9 | 56.5 |
ph-projection error (meV) | 0.7 | 0.6 | 0.8 |
Total walltime overhead | +27% | +35% | +14% |