The gen Section of the Jaguar Input File

The keywords of the gen section allow control over how the calculation is performed. Many of these keywords can be set from the GUI. See Jaguar Capabilities and Jaguar Output for details.

The gen section settings are of the type keyword=value. Comments can be added to the gen section by preceding the comment by an exclamation point (!). This feature makes it possible to comment out settings for testing purposes. For example, you might want to comment out the keyword for geometry optimization while testing some other options, as in the following gen section:

&gen
dftname=B3LYP
basis=3-21G*
! igeopt=1
&

In the keyword descriptions, the default values are indicated in bold italics. The keywords for geometry input are described first, followed by those relating to correlation methods, optimization to a minimum-energy structure or transition state, calculations in solution, calculation of various molecular properties, basis sets, SCF methods, and output. Finally, keywords relating to grids and dealiasing functions, cutoff parameters, and memory usage are described. The descriptions are given in the topics listed below.