Hardware/Numerical Parameters
| Parameter | Description | Default Value |
|---|---|---|
| gpus | Number of GPUs to use in parallel and corresponding device IDs. Examples: gpus 3 1 3 2 Use 3 GPUs out of 4 in the system (GPU 0 left for system use, and remaining three GPUs used in a permuted order)gpus 3 Also use 3 GPUs, but will use default device order (0 1 2) gpus all Use all available GPUs in the order they are found |
all |
| precision | single|mixed|dynamic|double |
dynamic |
| threall | Two-electron integral threshold. ERIs less than this threshold are neglected. | \(10^{-11}\) |