Molecular Properties from Jaguar Calculations

For each kind of wave function, Jaguar can calculate various molecular properties. The range of available properties depends on the wave function. These calculations are normally performed using the converged SCF wave function. By default, none of the properties are computed, but you can compute them by changing the settings in the Properties tab. The exception is that SM6 solvation calculations produce some population and charge properties by default. These are described in Molecular Properties from SM6 and SM8 Solvated Calculations. Properties can be computed for molecules that are solvated with the Poisson-Boltzmann solvation model.

The Properties tab has a table of available properties, and an area below the table where controls for a property are displayed when you select the table row for the property. To include the calculation of a property in a job, select the check box in the Calculate column.

Vibrational frequencies (and related properties) and surfaces are discussed in later sections. This section focuses on the remaining properties, described in the topics listed below.