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 |