DescriptionOptions Description Specifies the pressure to be used for thermochemistry analysis (in atmospheres). The value should be specified as an option: # … Pressure=1.5 The default is 1 atmosphere. Options Default Restores the default pressure if a...
DescriptionOptions Description Specifies the temperature to be used for thermochemistry analysis (in Kelvin). The value should be specified as an option: # … Temperature=300 The default is 298.15 K. Options Default Restore the default temperature if a different...
DescriptionInputOptionsAvailabilityRelated KeywordsExamples Description The Charge keyword requests that a background charge distribution be included in the calculation. The charge distribution is made up of point charges [Hall84, Smith86]. Input By default, the...
DescriptionInputOptionsAvailabilityRelated KeywordsExamplesAdditional InputSolvents Description This keyword requests that a calculation be performed in the presence of a solvent by placing the solute in a cavity within the solvent reaction field. The Polarizable...
DescriptionAvailabilityExamples Description This calculation type keyword requests a single-point energy calculation. It is the default when no calculation type keyword is specified. Availability All methods. Examples See the discussions of the various methods...
DescriptionInputOptionsAvailabilityRelated KeywordsExamples Description This keyword requests a classical trajectory calculation [Bunker71, Raff85, Hase91, Thompson98] using the Atom Centered Density Matrix Propagation molecular dynamics model [Iyengar01, Schlegel01,...
