#this give the file name and the atom number
file
'21-Sc:h_1d1s.cpi'
21
# expects 3 floating point values
# 1st value is the minimum Gaussian
# 2nd value is the minumum mulitplicative factor between successive
# Gaussians
# 3rd value is the maximum factor
alim
0.05 2 6
# tolerance for convergence
tolr
1.0d-6
# max number of minimizations steps to run
# for nonlinear coefficients
iter
500
# fsim is initialization values for the simplex
fsim
2.5 3.0 6.0
# fcof is the weighing factor for each method of fitting
# 1st value is for least squared difference of wavefunction shape
# 2nd value is for the lsd of derivative of wavefunction
# 3rd value is for lsd of the wavefunction shape weighed by
# repulsive potential
fcof
1 0 0
# frem is the weighing factor for each method of getting a
# 1st value is for least squared difference of wavefunction shape
# 2nd value is for the lsd of derivative of wavefunction
# 3rd value is for lsd of the wavefunction shape weighed by
# repulsive potential
frem
1 0 0
# modn is a string tagged to the end of the output name
modn
'k1'
# rcut tells you the cutoff radius of the fit
rcut
10.
# this block executes the fitting of the wavefunction
# first number gives the anugular momentum l
# 2nd number gives the number of gaussians
wvfn
0 4
# rcut tells you the cutoff radius of the fit
rcut
10.
wvfn
1 4
rcut
10.
wvfn
2 4
# This command is used to fit the polarization
# of the orbital. For example, the two lines below
# tell the program to fit 1 d gaussian onto the p
# numerical wavefunction
# 1st number is angular momentum l of numerical wavefunction
# 2nd number is angular momentum of gaussian
# 3rd is the number of gaussians
polr
0 1 1