. 2011 May 12;7(6):1814–1823. doi: 10.1021/ct200030k

Table 2. TD-BLYP Timings and First Excitation Energies Using Increasingly Dense Quadrature Grids^a.

grid	points	points/atom^b	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.

Table 2. TD-BLYP Timings and First Excitation Energies Using Increasingly Dense Quadrature Gridsa.

Table 2. TD-BLYP Timings and First Excitation Energies Using Increasingly Dense Quadrature Grids^a.