Pressure

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...

Temperature

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...

Charge

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...

SCRF

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...

SP

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...

ADMP

DescriptionInputOptionsAvailabilityRelated KeywordsExamples [wonderplugin_tab_content] Description This keyword requests a classical trajectory calculation [Bunker71, Raff85, Hase91, Thompson98] using the Atom Centered Density Matrix Propagation molecular dynamics...