CONTROL
The CONTROL section holds general, job-wide settings that are not tied to a
specific computational stage: output verbosity and checkpoint I/O. It is the
home for future general-purpose keywords.
CONTROL
PrintLevel Normal # Minimal / Normal / Verbose / Debug
WriteCheckpoint True
CheckpointName water_opt.oqw
END
Keywords
| Keyword | Values | Default | Description |
|---|---|---|---|
PrintLevel | Minimal, Normal, Verbose, Debug | Normal | Output verbosity. |
WriteCheckpoint | True / False | True | Write a binary checkpoint at the end of the section. |
CheckpointName | file name or path | <input>.oqw | Checkpoint file name. Relative names are placed next to the input file. |
ReadCheckpoint | True / False / path | False | Read a checkpoint at the start. A bare True reads the most recent one; a path reads that file. |
ReadCheckpointName | file name or path | — | Explicit checkpoint to read (takes precedence over ReadCheckpoint). |
Checkpoint contents
Every section with WriteCheckpoint True (the default) writes a binary
(bincode) checkpoint capturing:
- Final geometry (the optimized geometry for
Opt, otherwise the input geometry) - Molecular orbitals (coefficients and energies)
- Hessian, when a frequency calculation was run
- SCF convergence info (energy components, iterations, convergence flag)
- Basis-set info (name and full shell definition)
In a multi-section run, each checkpoint file holds only the data of the latest section that wrote it.
Default checkpoint name
When CheckpointName is omitted, the file is named after the input's base name
with an .oqw extension (e.g. water.inp → water.oqw), written next to the
input file.