Fit

The subkey fit controls output of how the elementary fit functions are combined into the symmetric (A1) fit functions. It controls also printing of the initial (start-up) and the final (SCF) fit coefficients.

FIT list

list

A list of items, separated by blanks or commas. The following items are recognized: Charge, Coef, Comb.

Charge

The amount of electronic charge contained in the fit (start-up), total and per fragment.

Coef

The fit coefficients that give the expansion of the charge density in the elementary fit functions.

Comb

The construction of the totally symmetric (A1) fit function combinations from the elementary fit functions.

By default all options are off.