This package includes the following files

	gauss_fit_pao.py - This is the main script to generate the Gaussian fits for PAOs
	fitting.py	 - Support script
	fitsubs.py	 - Support script
	examples 	 - Includes two examples Ir (PBE functional) and Mn (LDA functional) 

1. How to do a fitting?
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	a. Choose PP file
	b. If there <PP_INPUTFILE>...</PP_INPUTFILE> section in the PP remove it.
	c. From https://bse.pnl.gov/bse/portal get the relevant sto-3G file. The format of the sto-3G file should match the one in the examples.
	d. Make symlinks of all scripts to working directory.
	e. Run the gauss_fit_pao.py by executing	
		python gauss_fit_pao.py <Element Name> <Path to PP>
	f. By default the 3rd Method (fig 4) is used for fitting. If you want to change uncomment relevant lines.
	g. The fit is generated in a subdirectory <element name>_basis.py



