DFT Keywords in the Jaguar Input File

The use of DFT in Jaguar is controlled by a number of keywords, used for specifying the functional, corrections to the functional, and how it is used in calculations. Many of the DFT settings described here are also available from the GUI (see Density Functional Theory, which provides a little more general information).

Keywords for DFT grids are given in Grid and Dealiasing Function Keywords in the Jaguar Input File.

The DFT keywords are described in the topics listed below.