Jaguar Options Dialog Box

Jaguar Options Dialog Box Features

• Option sets button
• Theory text box and button
• Basis set text box and button
• Hamiltonian option menu
• Excited state (TDDFT) option and menu
• Excited state type option menu
• Number of excited states text box
• Machine learning force field option and menu
• SCF section
  • Spin treatment options
  • Accuracy level option menu
  • Maximum iterations text box
• Geometry optimization option and section
  • Maximum steps text box
  • Switch to analytic integrals near convergence option
  • Convergence criteria option menu
• Use special measures to prevent convergence failure option
• Charge text box
• Multiplicity text box
• Use symmetry option
• Solvent text and Choose button
• Additional keywords text box

Option sets button

Manage collections of Jaguar options. Option sets can be saved from the settings in this dialog box, deleted, applied to replace the current settings, or set as the default settings when this panel is opened. Opens the Jaguar Option Sets Panel.

Theory text box and button

Click the button to select the level of theory. A small pane opens with controls for selecting the level of theory. The pane consists of a search text box, a filter button, and a list of available theoretical models. Typing in the text box narrows the list to items that contain the text. Clicking the filter button allows you to set options to restrict the list to certain models, e.g. range-corrected DFT. When you choose an item from the list, the pane closes and the text box (which is noneditable) shows the level of theory you chose.

Making a choice of functional sets the dftname keyword in the gen section of the input file.

See DFT Keywords in the Jaguar Input File for information on the density functionals.

Basis set text box and button

Click the button to select the basis set. A small pane opens with controls for selecting the basis set. The pane consists of a search text box, a filter button, and a list of basis sets. Typing in the text box narrows the list to basis set names that contain the text. Clicking the filter button allows you to set options to restrict the list to basis sets with certain features: ECP, diffuse functions, pseudospectral, relativistic, RI-MP2 compatible. When you choose a basis set from the list, the pane closes and the text box (which is noneditable) shows the basis set you chose.

If a composite method is chosen in the Theory text box, the corresponding pre-defined basis set is automatically selected, and the Basis set text box cannot be modified.

See Basis Sets for information on the basis sets available.

Hamiltonian option menu

The Hamiltonian option menu allows you to choose the Hamiltonian. The default is Nonrelativistic, which is the usual Schrödinger Hamiltonian. The other choices are for relativistic Hamiltonians, and include (relativistic) in the menu item, to indicate that they include relativistic effects. For more details about these options, please visit the Jaguar - Single Point Energy Panel.

Excited state (TDDFT) option and menu

Select the Excited state option to perform an excited state calculation using the time-dependent density-functional method (TDDFT). You can choose either the Tamm-Dancoff approximation or the full linear response method from the option menu. For more details about these options, please visit the Jaguar - Single Point Energy Panel.

Excited state type option menu

Choose whether to generate singlet or triplet excited states, or both. For more details about these options, please visit the Jaguar - Single Point Energy Panel.

Number of excited states text box

Specify the number of excited states.

Machine learning force field option and menu

Select to use a pre-trained machine learning force field model in place of the quantum mechanics calculations. The choice of model should be appropriate considering the input chemical structure(s). See Machine Learning Force Fields for more information on the models.

SCF section

Set options for the SCF calculations.

Spin treatment options

Select an option for the handling of spin restriction of the orbitals in the SCF.

• Automatic—run a restricted (ROHF or RODFT) calculation for closed-shell systems, and an unrestricted (UHF or UDFT) calculation for open-shell systems (Sets iuhf=2).
• Unrestricted—run a spin-unrestricted (UHF or UDFT) calculation for open-shell systems (Sets iuhf=1).
• Restricted—run a spin-restricted open-shell (ROHF or RODFT) calculation for open-shell systems (Sets iuhf=0).

Accuracy level option menu

Set the accuracy for pseudospectral calculations, or turn off the pseudospectral method.

• Quick— Use mixed pseudospectral grids with loose cutoffs (Sets iacc=3).
• Accurate— Use mixed pseudospectral grids with accurate cutoffs (Sets iacc=2).
• Ultrafine— Use ultrafine pseudospectral grids with tight cutoffs (Sets iacc=1).
• Fully analytic— Perform a fully analytic calculation: turn off the pseudospectral method (Sets nops=1). Can be run in parallel with OpenMP threads—see Running a Multithreaded Jaguar Job with OpenMP.

Maximum iterations text box

Specify the maximum number of SCF iterations. The absolute maximum allowed is 5000. (Sets maxit.)

Geometry optimization option and section

Select this option to set options for geometry optimization. For instances where geometry optimization is mandatory, the check box is not present and the settings are applied to the geometry optimization. Where geometry optimization is optional, check the box to make the settings. This section is absent if no geometry optimization is done.

Maximum steps text box

Enter the maximum number of geometry steps to be taken in the optimization. (Sets maxitg.)

Many molecules will meet the convergence criteria after ten or fewer geometry iterations. Input containing very floppy molecules, transition metal complexes, poor initial geometries, or poor initial Hessians may require many cycles to converge.

Switch to analytic integrals near convergence option

When the optimization approaches convergence, switch to using analytic integrals rather than the pseudospectral method. This option is useful for cases where tight convergence is required, as the pseudospectral method may not provide sufficient accuracy. The switch is made when the quantities used to assess convergence are within a factor of 10 of the relevant convergence threshold (sets nops_opt_switch=10).

Convergence criteria option menu

Set the convergence criteria for geometry optimizations. See Geometry Optimization and Transition-State Keywords in the Jaguar Input File for details of the criteria.

• Loose—These thresholds are five times larger than the default thresholds. (Sets iaccg=3.)
• Normal— Set the convergence criteria to the defaults. (iaccg is not set and different defaults are used depending on the system.)
• Accurate—Set the convergence criteria to the defaults, given in Table 7 in Geometry Optimization and Transition-State Keywords in the Jaguar Input File. (Sets iaccg=2.)
• Tight—These thresholds are ten times smaller than the default thresholds. (Sets iaccg=5.)

For optimizations in solution, the default criteria are multiplied by a factor of three, and a higher priority is given to the energy convergence criterion.

Use special measures to prevent convergence failure option

Use special measures when bad SCF convergence is detected, including automatic restart with a smaller basis followed by restart with the original basis. Also applies to geometry optimization convergence: if a geometry optimization does not converge, use the geometry that gives the lowest energy as the final result. (Sets nofail=1.)

Charge text box

Specify the charge on the molecule. This charge is used for all molecules in the workflow. (Sets molchg.)

Multiplicity text box

Specify the spin multiplicity. This value is used for all molecules in the workflow. (Sets multip)

Use symmetry option

Use molecular symmetry when possible and the workflow allows. Not available if the workflow does not allow symmetry. (Sets isymm.)

Solvent text and Choose button

Click Choose to set the solvent for the calculations. The Solvent Model dialog box opens, where you can choose a solvent model and a solvent. The selected solvent will be shown to the right of the Jaguar Options button in the parent panel. By default, the calculations are performed in the gas phase.

Additional keywords text box

Specify Jaguar keywords for the calculation, as keyword=value pairs separated by spaces. See The gen Section of the Jaguar Input File for links to information on Jaguar keywords.

If a keyword entered here has a value that is supported by the panel settings, e.g. maxit=10, the setting value is updated and the keyword is removed from this text box. If the keyword value is not supported by the panel settings, it overrides the setting, e.g. iaccg = 6.