| Feature | Gaussian 16 | ORCA 5/6 | Q-Chem 6 | |------------------------|----------------------|-----------------------|-----------------------| | | Paid (site license) | Free for academic | Paid (lower than G16) | | OpenMP scaling | Good (≤32 cores) | Excellent | Good | | GPU support | None | Yes (NVIDIA) | Yes (limited) | | TD-DFT | Stable | Very fast | Fast | | ONIOM | Native | Not native (custom) | No | | Ease of input | Cryptic keywords | Simpler | Moderate | | Documentation | Dense, dated | Modern, well-written | Good |
To run Gaussian 16 on Linux, follow these steps: gaussian 16 linux
Running Gaussian 16 on CCAST Clusters - NDSU IT Knowledge Base | Feature | Gaussian 16 | ORCA 5/6