################## ORCA CLI Options ################## This page documents the CLI options available for all ORCA jobs. Use ``chemsmart sub orca --help`` for the complete list. ************************* Basic Command Structure ************************* .. code:: bash chemsmart sub [OPTIONS] orca [ORCA_OPTIONS] [SUBCMD_OPTIONS] .. tip:: ORCA options are largely similar to Gaussian options with some ORCA-specific parameters. ************** ORCA Options ************** Project and File Options ======================== .. list-table:: :header-rows: 1 :widths: 30 15 55 - - Option - Type - Description - - ``-p, --project`` - string - Project settings from ``~/.chemsmart/orca/*.yaml`` - - ``-f, --filename`` - string - Input file for job preparation - - ``-l, --label`` - string - Custom output filename (without extension) - - ``-a, --append-label`` - string - String to append to the base filename - - ``-t, --title`` - string - ORCA job title - - ``-i, --index`` - string - Structure index (1-based, default: last structure) - - ``-P, --pubchem`` - string - Query structure from PubChem .. note:: - ``-p`` uses the project name without the ``.yaml`` extension. - ``-f`` accepts various formats: ``.xyz``, ``.com``, ``.gjf``, ``.log``, ``.inp``, or ``.out``. Molecular Properties Options ============================ .. list-table:: :header-rows: 1 :widths: 30 15 55 - - Option - Type - Description - - ``-c, --charge`` - int - Molecular charge - - ``-m, --multiplicity`` - int - Molecular multiplicity Method and Basis Set Options ============================ .. list-table:: :header-rows: 1 :widths: 30 15 55 - - Option - Type - Description - - ``-A, --ab-initio`` - string - Ab initio method (e.g., DLPNO-CCSD(T)) - - ``-x, --functional`` - string - DFT functional - - ``-D, --dispersion`` - string - Dispersion correction - - ``-b, --basis`` - string - Basis set - - ``-a, --aux-basis`` - string - Auxiliary basis set - - ``-e, --extrapolation-basis`` - string - Extrapolation basis set SCF and Grid Options ==================== .. list-table:: :header-rows: 1 :widths: 30 15 55 - - Option - Type - Description - - ``-d, --defgrid`` - choice - Grid: defgrid1, defgrid2, defgrid3 (default: defgrid2) - - ``--scf-tol`` - choice - SCF tolerance: NormalSCF, LooseSCF, TightSCF, etc. - - ``--scf-algorithm`` - choice - SCF algorithm: GDIIS, DIIS, SOSCF, AutoTRAH - - ``--scf-maxiter`` - int - Maximum SCF iterations - - ``--scf-convergence`` - float - SCF convergence criterion Property Calculation Options ============================ .. list-table:: :header-rows: 1 :widths: 30 15 55 - - Option - Type - Description - - ``--dipole/--no-dipole`` - bool - Dipole moment calculation - - ``--quadrupole/--no-quadrupole`` - bool - Quadrupole moment calculation - - ``--forces/--no-forces`` - bool - Forces calculation (default: disabled) MDCI Options ============ .. list-table:: :header-rows: 1 :widths: 30 15 55 - - Option - Type - Description - - ``--mdci-cutoff`` - choice - MDCI cutoff: loose, normal, tight - - ``--mdci-density`` - choice - MDCI density: none, unrelaxed, relaxed Additional Options ================== .. list-table:: :header-rows: 1 :widths: 30 15 55 - - Option - Type - Description - - ``-r, --additional-route-parameters`` - string - Additional route parameters Solvent Options =============== Solvent settings can be specified at the ORCA group level, which means they apply to **any** subcommand (``sp``, ``opt``, ``ts``, ``irc``, ``scan``, etc.). This is useful when the project settings define a gas-phase calculation but you want to add solvation for a particular run without modifying the project file. They can also be specified at the **subcommand level** to override the group-level settings for a single calculation. .. list-table:: :header-rows: 1 :widths: 35 15 50 - - Option - Type - Description - - ``--remove-solvent/--no-remove-solvent`` - bool - Remove solvent from the job, overriding project settings (default: disabled) - - ``-sm, --solvent-model`` - string - Implicit solvent model: ``cpcm`` (CPCM with CPCM epsilon), ``cpcmc`` (CPCM with COSMO epsilon; replaces the legacy COSMO model removed in ORCA 4.0), ``smd`` (Minnesota SMD), or ``cosmors`` (openCOSMO-RS interface) - - ``-si, --solvent-id`` - string - Named solvent identifier (e.g. ``water``, ``toluene``, ``cyclohexane``). Omit when using a fully custom dielectric via ``-so`` - - ``-so, --solvent-options`` - string - Additional parameters for the model's solvent block (see tables below), newline-separated for multiple options - - ``-sf, --solventfilename`` - path - Path to a solvent file for the ``cosmors`` model. Any file format is accepted — it does **not** have to be a ``.cosmorsxyz`` file. If the path points to a Gaussian output file (e.g. ``basename.log``) or an ORCA output file (e.g. ``basename.out``), chemsmart automatically converts it to ``basename.cosmorsxyz`` (via ``Molecule.write_cosmorsxyz()``) before use. The ``.cosmorsxyz`` file is then copied to the running directory (scratch or job folder) and its basename (without the ``.cosmorsxyz`` extension) is written as ``solventfilename "name"`` inside the ``%cosmors`` block. .. note:: - For **CPCM** with a named solvent, ``CPCM(solvent_id)`` is written in the route line. - For **CPCMC** (CPCM + COSMO epsilon, replaces old ``COSMO`` keyword removed in ORCA 4.0), ``CPCMC(solvent_id)`` is written in the route line. - For **SMD**, ``SMD(solvent_id)`` is written in the route line (canonical ORCA 6.0 form). Any additional options (e.g. ``SurfaceType``, SMD descriptors) go into the ``%cpcm`` block via ``-so``. - For **openCOSMO-RS** (``cosmors``), ``COSMORS(solvent_id)`` is written in the route line and a ``%cosmors`` block is added with any ``-so`` parameters. .. warning:: **ORCA 6.1 duplicate-keyword guard (openCOSMO-RS only):** ORCA raises an ``INPUT ERROR`` if ``COSMORS(solvent_id)`` is on the route line *and* ``solvent "solvent_id"`` also appears in the ``%cosmors`` block. When ``-si`` / ``solvent_id`` is set, chemsmart automatically filters out any ``solvent "..."`` lines from the ``%cosmors`` block to prevent this error. Note that ``solventfilename "..."`` is a **different** keyword (it specifies the path to a ``.cosmorsxyz`` file) and is **not** filtered. - For a **custom dielectric** (no named solvent), the bare keyword (``CPCM``, ``CPCMC``, ``SMD``, or ``COSMORS``) is written in the route line and the dielectric constants go into the corresponding block via ``-so`` (or ``custom_solvent`` in the project YAML). - ``-so`` is only applied when a solvent model is active — it is ignored when ``--remove-solvent`` is used. Supported ``%cpcm`` block options (via ``-so``, for ``cpcm``, ``cpcmc``, and ``smd`` models): .. list-table:: :header-rows: 1 :widths: 30 70 - - Option - Description - - ``Epsilon `` - Static dielectric constant (used for custom/non-named solvents, e.g. ``Epsilon 78.36``) - - ``Refrac `` - Refractive index (e.g. ``Refrac 1.33``) - - ``SurfaceType `` - Cavity surface type: ``gepol_ses``, ``gepol_sas``, ``vdw_gaussian`` (default since ORCA 5), or ``gepol_ses_gaussian`` - - ``Rsolv `` - Solvent probe radius in Ångström (e.g. ``Rsolv 1.30``) - - ``MaxIter `` - Maximum iterations (e.g. ``MaxIter 100``) - - ``Tolerance `` - Convergence tolerance - - ``soln``, ``soln25``, ``sola``, ``solb``, ``solg``, ``solc``, ``solh`` - SMD solvent descriptors (refractive index, H-bond acidity/basicity, surface tension, aromaticity, halogenicity); used only with the ``smd`` model Supported ``%cosmors`` block options (via ``-so``, for the ``cosmors`` model): .. note:: The ORCA ``%cosmors`` keyword for temperature is ``temp`` (lowercase), as listed in the ORCA 6.0 manual. .. list-table:: :header-rows: 1 :widths: 30 70 - - Option - Description - - ``temp `` - Reference temperature in Kelvin (e.g. ``temp 298.15``) - - ``aeff `` - Effective contact area between surface segments in Ų (default: ``5.925``) - - ``lnalpha `` - Logarithm of the misfit prefactor (default: ``0.202``) - - ``lnchb `` - Hydrogen bond (HB) strength parameter (default: ``0.166``) - - ``chbt `` - Parameter for temperature dependence of HB (default: ``1.50``) - - ``sigmahb `` - HB threshold parameter in e/Ų (default: ``9.61e-3``) - - ``rav `` - Radius to average ideal screening charges in Å (default: ``0.50``) - - ``fcorr `` - Parameter adjusted from dielectric screening energies (default: ``2.40``) - - ``ravcorr `` - Additional radius for misfit energy calculation in Å (default: ``1.00``) - - ``astd `` - Standard surface area normalization factor in Ų (default: ``41.624``) - - ``zcoord `` - Coordination number (default: ``10.0``) - - ``dgsolv_eta `` - Offset for solvation energy calculation (default: ``-4.4480``) - - ``dgsolv_omegaring `` - Correction for solvation energy of molecules with rings (default: ``0.2630``) - - ``dftfunc "name"`` - DFT functional for COSMO-RS sub-calculations (default: ``"BP86"``) - - ``dftbas "name"`` - Basis set for COSMO-RS sub-calculations (default: ``"def2-TZVPD"``) - - ``solvent "name"`` - Solvent from the internal COSMO-RS database (e.g. ``solvent "water"``) - - ``solventfilename "name"`` - Name of the ``.cosmorsxyz`` solvent file to read (prefer the ``-sf`` CLI option, which also handles auto-conversion from ``.log``/``.out`` files) - - ``orbs_vac true|false`` - Reuse gas-phase orbitals for the conductor calculation (default: ``false``) Examples: .. code:: bash # CPCM with a named solvent (group-level, applies to all subcommands) chemsmart sub orca -p myproject -f molecule.xyz -c 0 -m 1 -sm cpcm -si water sp # CPCMC (CPCM + COSMO epsilon) with a named solvent chemsmart sub orca -p myproject -f molecule.xyz -c 0 -m 1 -sm cpcmc -si water sp # SMD with a named solvent (route: ! SMD(water)) chemsmart sub orca -p myproject -f molecule.xyz -c 0 -m 1 -sm smd -si water opt # SMD with a surface-type option (goes into %cpcm block) chemsmart sub orca -p myproject -f molecule.xyz -c 0 -m 1 -sm smd -si water -so 'SurfaceType gepol_ses' opt # CPCMC with custom dielectric (no named solvent; replaces old COSMO usage) chemsmart sub orca -p myproject -f molecule.xyz -c 0 -m 1 -sm cpcmc -so $'Epsilon 16.7\nRefrac 1.275' sp # openCOSMO-RS with a named solvent and temperature (route: ! COSMORS(water)) chemsmart sub orca -p myproject -f molecule.xyz -c 0 -m 1 -sm cosmors -si water -so 'temp 298.15' sp # openCOSMO-RS with a named solvent and a custom .cosmorsxyz file chemsmart sub orca -p myproject -f molecule.xyz -c 0 -m 1 -sm cosmors -si water -sf /path/to/water.cosmorsxyz sp # openCOSMO-RS with a named solvent and a Gaussian/ORCA output file (auto-converted to .cosmorsxyz) chemsmart sub orca -p myproject -f molecule.xyz -c 0 -m 1 -sm cosmors -si water -sf /path/to/water.log sp chemsmart sub orca -p myproject -f molecule.xyz -c 0 -m 1 -sm cosmors -si water -sf /path/to/water.out sp # Custom dielectric (no named solvent): remove project solvent first, then set custom Epsilon/Refrac chemsmart sub orca -p myproject -f molecule.xyz -c 0 -m 1 --remove-solvent sp -sm cpcm -so $'Epsilon 16.7\nRefrac 1.275' # Subcommand-level override (overrides group-level solvent) chemsmart sub orca -p myproject -f molecule.xyz -sm smd -si water sp -sm smd -si toluene # Remove solvent defined in project settings chemsmart sub orca -p solv_project -f molecule.xyz -c 0 -m 1 --remove-solvent sp The SMD example produces: .. code:: text ! SMD(water) B3LYP def2-SVP ... The SMD + SurfaceType example produces: .. code:: text ! SMD(water) B3LYP def2-SVP ... %cpcm SurfaceType gepol_ses end The openCOSMO-RS example produces: .. code:: text ! COSMORS(water) B3LYP def2-SVP ... %cosmors temp 298.15 end The openCOSMO-RS with custom solvent file example produces (regardless of whether ``-sf`` points to a ``.cosmorsxyz``, ``.log``, or ``.out`` file — non-``.cosmorsxyz`` files are auto-converted first): .. code:: text ! COSMORS(water) B3LYP def2-SVP ... %cosmors solventfilename "water" end The custom-dielectric CPCM example produces: .. code:: text ! CPCM B3LYP def2-SVP ... %cpcm Epsilon 16.7 Refrac 1.275 end *********************** Available Subcommands *********************** Structure Optimization ====================== .. list-table:: :header-rows: 1 :widths: 15 85 - - Subcommand - Description - - ``opt`` - Geometry optimization - - ``sp`` - Single point calculation Transition State Search ======================= .. list-table:: :header-rows: 1 :widths: 15 85 - - Subcommand - Description - - ``ts`` - Transition state optimization - - ``modred`` - Modified redundant coordinate optimization - - ``irc`` - Intrinsic reaction coordinate calculations - - ``scan`` - Coordinate scanning - - ``neb`` - Nudged Elastic Band calculations Direct Input ============ .. list-table:: :header-rows: 1 :widths: 15 85 - - Subcommand - Description - - ``inp`` - Run ORCA input file as-is ************ Next Steps ************ For detailed information on each job type: - :doc:`orca-structure-optimization` - :doc:`orca-transition-state` - :doc:`orca-direct-input`