Updates in betaFIT 2.1
The following extensions to betaFIT have been implemented since the
release of Version 2.0 (June 2009).
- For the EMO, MLR and DELR potentials, the ability to have separate
exponent polyomial orders for r > re  and r
< re has been removed, since experience has shown that
the introduction of rref and q achieves
the same goal without introducing high-order derivative discontinuities
Following the discussion of Ref., damping functions may have either the
generalized Douketis-Scoles type form of Eq.(12) or the generalized
Tang-Toennies form of Eq.(13), with the user being allowed/required to specify
the limiting short-range behaviour of Eq.(14) and the species-dependent scaling
The use of the Aubert-Frecon uLR(r) function of
Eq.(15) has been extended to allow for treatment of the b
3Πu state of Li2 and for the 3x3 diagonalization required for
treating the 1 3Σg+ state of
Li2, as in Ref..
The damping function used for the DELR potential form may now be either
the generalized Douketis-Scoles function of Eq.(12) or the generalized
Tang-Toennies function of Eq.(13).
Updates associated with betaFIT 2.0 may be reviewed here
Updates associated with betaFIT 1.2 and betaFIT 1.1 may be
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This page was last updated on March 19, 2013