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. 2017 May 22;146(20):204101. doi: 10.1063/1.4983393

TABLE V.

Wall times of three-center ERI calculations in minutes measured for various test systems with the cc-pVXZ basis sets. N + M denotes the total number of ordinary basis functions and fitting functions.

X
D T Q 5
Test system Time N + M Time N + M Time N + M Time N + M
Penicillin 0.008 430 + 2 136 0.022 946 + 2 478 0.088 1 864 + 3 504 0.372 3 178 + 5 033
DNA1 0.016 625 + 3 071 0.049 1428 + 3 575 0.201 2 735 + 5 087 0.883 4 670 + 7 351
Indinavir 0.033 865 + 4 231 0.118 2008 + 4 965 0.492 3 885 + 7 167 2.251 6 680 + 10 471
Angiotensin II 0.104 1405 + 6 883 0.380 3244 + 8 055 1.609 6 255 + 11 571 7.245 10 730 + 16 843
DNA4 0.474 2746 + 19 820 1.777 6192 + 15 794 8.307 11 774 + 22 202 33.174 20 012 + 31 744
Halloysite 1.306 3700 + 19 820 4.607 7970 + 22 435 19.854 14 855 + 30 280 68.447 24 985 + 41 510