PROPERTY sigmaprofile
{Nprofile nprofile}
{SigmaMax sigmamax}
{pure | mixture}
End
nprofile
Number of data points for which to calculate the sigma-profile. default value 50.
sigmamax
The sigma-profile is calculated between -sigmamax and sigmamax. Default value 0.025.
pure | mixture
If the subkey pure is included the pure compound sigma-profiles are calculated. If the subkey mixture is included the sigma-profile of the mixture is calculated. The mole fraction of each compound in the mixture should be given with the subkey FRAC1 of the key COMPOUND for this compound.
