Optoelectronics - Advanced Options Dialog Box

Optoelectronics - Advanced Options Dialog Box Features

• Set options for options
• Oxidation potentials and Reduction potentials sections
• Triplet energy text boxes
• TDDFT options
• Thermally-activated delayed fluorescence options
• Jaguar Options button
• Reset to Defaults button

Set options for options

These options allow you to choose which set of parameters and settings to modify. They correspond to the Mode options in the Optoelectronics Calculations panel.

Oxidation potentials and Reduction potentials sections

In this section you can change the parameters used for the oxidation and reduction potential calculations.

Method options

Choose the method for calculating the potentials.

• Koopmans'—Use Koopmans' theorem for calculating the potentials: the HOMO energy is used for the oxidation potential, the LUMO energy is used for the reduction potential. A linear regression can be applied to correct the HOMO and LUMO energy. The default values were developed using B3LYP with the default basis set for screening calculations, and may not be valid for other methods or basis sets.

• Adiabatic—Calculate the redox potentials using an adiabatic cycle. The structures of the ion and the neutral species are optimized in the gas phase, and a single point calculation in aqueous (continuum) solvent is performed at the optimized geometry for each species. The potentials are then derived from the energies of the neutral and ionic species, the solvated electron energy (-4.28 eV), and the chosen reference electrode potential.

Slope and Intercept text boxes

Enter the slope and the intercept of a linear regression of the HOMO or LUMO energy against experimental redox potentials.

Electrode option menu

Choose a standard reference electrode for the redox potential calculations, or set the potential by choosing Other.

Potential text box

Enter the potential of the reference electrode. This text box is only available when you choose Other from the Electrode option menu.

Triplet energy text boxes

Set the slope and intercept for a linear regression of experimental against calculated triplet energies. These values are then used to correct the calculated values.

TDDFT options

Select an option for the TDDFT method to be used, from Tamm-Dancoff and Full linear response. The Tamm-Dancoff approximation is the default.

Thermally-activated delayed fluorescence options

Select options for the geometry at which the states involved in thermally-activated delayed fluorescence are calculated. The choices are to calcuate the states at the T1 geometry or the S0 geometry.

Jaguar Options button

Set Jaguar options for the optoelectronics calculations. Opens the Jaguar Options - Optoelectronics Dialog Box. This dialog box also allows you to specify additional Jaguar keywords. The solvent (if any), level of theory, and basis set are shown to the right of the button.

You might want to specify the basis set and the method in this section, or the solvation method.

Reset to Defaults button

Reset all values for all modes to their defaults.