DescriptionGrid OptionsOther OptionsRelativistic CalculationsRelated Keywords Description The Integral keyword modifies the method of computation and use of two-electron integrals and their derivatives. Grid Options Integration Grid Selection Option Grid=grid-name...
DescriptionExamples Description This keyword specifies the default amount of cache per processor to use with various cache-blocking algorithms (in 8-byte words). Setting this value appropriately will maximize the efficiency of relevant algorithms by matching the batch...
Description Description The IOp keyword allows the user to set internal options (variables in system common /IOp/) to specific values. The syntax is: IOp(overlaya/optiona=valuea [,overlayb/optionb=valueb, …]) which sets option number optiona to the value valuea...
DescriptionOptionsAvailabilityRelated KeywordsExamples [wonderplugin_tab_content] Description This calculation type keyword requests that a reaction path be followed by integrating the intrinsic reaction coordinate [Fukui81, Hratchian05a]. The initial geometry (given...
DescriptionRequired InputOptionsAvailabilityRelated KeywordsExamples Description This keyword requests a classical trajectory calculation [Bunker71, Raff85, Hase91, Thompson98] using a Born-Oppenheimer molecular dynamics model (first described in [Helgaker90,...
