ALL

In parameter optimization, include reference data that are NOT to be optimized. The default is to exclude all data sets that do not contain any elements that are being optimized.

Sometimes, particularly when a reference function is used, a molecular species that would normally to be excluded from an optimization might need to be included.  To allow for this, keyword ALL is provided.

Example of the need for ALL

In a parameterization of boron, the set of reference data might include the energy of the BF₃-PH₃ interaction.  This could be represented as the heat of formation of BF₃-PH₃ minus that of BF₃ and PH₃ as separate species.  If ALL was not present, then PH₃ would be automatically excluded, resulting in an error being reported. 

See also ONLY