Slide 2 of 17
Jaguar is complete in its ability to model many different types of chemistry, making it a general-purpose package.
Many different levels of wavefunctions are available, so that the right level of theory can be applied depending on the chemical system that is being studied.
- Density functional theory
- Generalized valence bond theory
- Localized Møller-Plesset perturbation theory
The evaluation of the wavefunction may be done in gas phase or in solution. In addition to the energies, many molecular properties can be computed from the wavefunction, to provide further insights into the chemistry.