| molecule | point group | basis set | basis functions | max disk usage |
| propane | C2v | AVQZ' | 480 | 53.0 GB |
| acetone | C2v | AVQZ' | 500 | 61.5 GB |
| ClNO | Cs | AV5Z+2d1f(Cl) | 402 | 48.7 GB |
| cyclopropane | C2v | AVQZ' | 420 | 30.9 GB |
| pyrrole | C2v | AVQZ' | 550 | 89.8 GB |
| benzene | D2h | AVQZ' | 660 | 96.0 GB |
| furan | C2v | AVQZ' | 520 | 72.4 GB |
| B2F4 | C2v | AVQZ | 480 | 47.3 GB |
| Si2H5+ | no symm | AVQZ'+2d1f(Si) | 352 | 54.4 GB |
| CH3-CH·-CH3 | C2 | AVQZ' | 450 | 76.5 GB |
| Si2H6+ | C2h | AV5Z'+2d1f(Si) | 382 | 20.4 GB |
| CH3Cl | Cs | AV5Z'+2d1f(Cl) | 440 | 72.2 GB |
For purposes of table, 1 GB=1000 MB
Default integral thresholds used.
The point at which it becomes preferable to switch to a direct algorithm for the largest CCSD step is of course hardware-dependent. On our Compaq ES40 (with six 18GB UltraSCSI-2 disk striped in software through the Logical Storage Manager and AdvFS) jobs requiring over 50 GB total are probably best run direct.