. 2022 Jun 27;18(7):4186–4202. doi: 10.1021/acs.jctc.2c00144

Table 3. Explicit Computational Timings (s) for COF 05000N2 Comprising 84 Atoms/276 Electrons in the Unit Cell for PBE0, ADMM-PBE0, and sTDA@ADMM-PBE0 Kernels^a.

	PBE0	ADMM-PBE0	sTDA@ADMM-PBE0
GS SCF	301	137	134
ES energy and gradient	1919	403	148
ERI for ES energy	687	86	33
DERI for ES gradient	1265	11	7
Total computation time	2220	540	282

Computations were performed using a ccGRB-T primary basis (2076 basis functions) and a tzp auxiliary basis (1164 basis functions). Timings are reported for a Intel Xeon E5-2670 processor using in total 4608 cores, analysing the cost for converging the GS SCF computation, for calculating the ES energy and gradient as well as for the computation of the ERIs needed for the ES energy calculation and the DERIs needed for the ES gradient.

Table 3. Explicit Computational Timings (s) for COF 05000N2 Comprising 84 Atoms/276 Electrons in the Unit Cell for PBE0, ADMM-PBE0, and sTDA@ADMM-PBE0 Kernelsa.

Table 3. Explicit Computational Timings (s) for COF 05000N2 Comprising 84 Atoms/276 Electrons in the Unit Cell for PBE0, ADMM-PBE0, and sTDA@ADMM-PBE0 Kernels^a.