Re: [cclib-users] Fwd: How to do Population analysis

[Adam T. <ate...@gm...>]

Hi Martin,

I don't quite understand how you reformatted your cclib output. I went ahead ran your logfile through cclib:

parser = ccopen("H20_sp_STO3G.log")
data = parser.parse()
method = MPA(data)
method.calculate()
numpy.savetxt("H20_sp_STO3G.csv",method.aoresults[0]) #it's a restricted calc, so save "first" element

Attached is a spreadsheet with those values, along with the orbital occupations (i.e. for each atomic "orbital", sum from MO 1 through the HOMO, and multiply by 2). I get the same values as the Gaussian output file.

Hope that helps, and let me know if you have any further questions/problems.

Take care,

Adam