Start-up fit coefficients

The initial (start-up for the SCF procedure) expansion of the atomic charge density in terms of the fit functions. Since the atom is spherically symmetric, only s-type functions should have non-zero coefficients. This is why the s-type fit functions should be listed first: the list of coefficients can then, after the s-set, be closed by a slash, rather than putting a long series of zeros.

The higher l-values (p, d...) in the fit set play no role in the creation of the basic atom, because it is spherically symmetric. They should not be omitted however as they will be needed when the atom is used as a fragment in a molecule: the charge density around the atom is then not spherically symmetric anymore.

The form of this section is simple:

FITCOEFFICIENTS
coefficients
end