CacheSize

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...

IOp

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...

IRC

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...

IRCMax

DescriptionOptionsAvailabilityRelated KeywordsExamples Description Performs an IRCMax calculation using the methods of Petersson and coworkers [Eyring35, Truhlar70, Truhlar71, Garrett80, Malick98, Petersson98, Schwartz98, Petersson98a, Truhlar71, Skodje82]. Taking a...

BOMD

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,...

MaxDisk

Description Description The MaxDisk keyword specifies the amount of disk storage available for scratch data, in 8-byte words (default). This value may also be followed by KB, MB, GB, TB, KW, MW, GW or TW (without intervening spaces) to specify units of kilo-, mega-,...