ORCA and TeraChem Bridges#

Enerzyme and Enerzymette integrate with external QC programs in two main ways: batch labeling via annotate (TeraChem) and on-the-fly optimization via ORCA ExtOpt.

Batch labeling (Enerzyme annotate)#

enerzyme annotate with QMDriver.engine: TeraChem runs independent single-point or property calculations on each supplier structure. See QM Annotation.

Requirements:

  • Licensed terachem executable

  • Scratch space and PCM auxiliary files as configured

  • SDF supplier with correct formal charges

ORCA ExtOpt + TeraChem (Enerzymette)#

ORCA can optimize geometries while delegating energy/gradient evaluation to another program (ORCA ExtOpt tutorial).

Enerzymette command:

enerzymette orca_terachem_request -i orca.extinp.tmp -t terachem_template.inp

Setup checklist#

  1. ORCA input with ! ExtOpt and optimization keywords

  2. ORCA %method block:

    ProgExt "/full/path/to/wrapper.sh"
end

  3. Wrapper script (executable):

    #!/bin/bash
enerzymette orca_terachem_request -i "$1" -t /path/to/template.inp

  4. TeraChem template .inp — basis, functional, solvent, SCF settings

  5. Supporting files (PCM radii, etc.) in expected locations

  6. terachem available in the environment

The bridge reads ORCA’s .extinp.tmp, runs TeraChem, writes ORCA-compatible .engrad. Subsequent cycles reuse MO guesses when configured.

TeraChem timing QC#

enerzymette terachem_timing -f terachem.out

Use before merging large QC campaigns into training data to catch unfinished or hung jobs.

Relationship to training#

  • annotate → labeled pickle → Datahub

  • ExtOpt bridge → optimized geometries you may then label or simulate separately

Neither replaces enerzyme train; they feed the data pipeline upstream of it.