Table 2. TD-BLYP Timings and First Excitation Energies Using Increasingly Dense Quadrature Gridsa.
grid | points | points/atomb | time (s)c | ΔE (eV) |
---|---|---|---|---|
PYP Chromophore (29 atoms) | ||||
0 | 29497 | 1017 | 0.12 | 2.31734131 |
1 | 81461 | 2809 | 0.21 | 2.31743628 |
2 | 182872 | 6305 | 0.39 | 2.31742594 |
3 | 330208 | 11386 | 0.68 | 2.31736989 |
4 | 841347 | 29011 | 1.53 | 2.31737016 |
5 | 2126775 | 73337 | 3.77 | 2.31737016 |
NWChem/medium | 21655 | n/a | 2.31751053 | |
S2 Dendrimer (128 atoms) | ||||
0 | 141684 | 1106 | 0.70 | 2.28428601 |
1 | 382576 | 2988 | 1.41 | 2.28429445 |
2 | 848918 | 6632 | 2.73 | 2.28429363 |
3 | 1506502 | 11769 | 4.54 | 2.28429472 |
4 | 3770640 | 29458 | 10.57 | 2.28429472 |
5 | 9472331 | 74002 | 25.48 | 2.284299472 |
NWChem/medium | 25061 | n/a | 2.28445412 |
TD-BLYP timings (average time for the DFT quadrature in one AX build for the initial 10 AX vectors). For comparison, NWChem excitation energies are also given using the default ‘medium’ grid.
Number of points/atom refers to the pruned grid for TeraChem and the unpruned grid for NWChem.
NWChem was run on a different architecture, so timings are not comparable.