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. 2017 Jun 7;146(21):211106. doi: 10.1063/1.4985085

TABLE I.

Comparison of accuracy gain and computational overhead of cc-pV6Z-RI106 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%