[cclib-users] How to do Population analysis

[Martin R. <mar...@gm...>]

Dear List,

I'm a newbie when it comes to python, so I might have missed something
trivial. I've followed the "tutorial" by the letter, and am trying to
perform an MPA (and Löwdin=LPA?) on one of the testfiles
(dvb_un_sp.out in basicGaussian03, and others), but it fails. I have
run the testscript, and everything seems to check out there.

I have also tried the same on other testfiles (both from g03 and
g09),which had the following input:
#p gfinput iop(6/7=3) iop(3/33=1,3/36=-1) pop=full rb3lyp/6-31+g(d,p),
with the same results.

Python 2.7.1 (r271:86882M, Nov 30 2010, 10:35:34)
[GCC 4.2.1 (Apple Inc. build 5664)] on darwin
Type "help", "copyright", "credits" or "license" for more information.
>>> from cclib.parser import Gaussian
>>> from cclib.method import MPA
>>> parser=Gaussian("dvb_un_sp.out")
>>> analysis=MPA(parser)
>>> analysis.calculate()
[MPA Gaussian log file dvb_un_sp.out ERROR] Missing mocoeffs
False
>>>

Very thankful for any help.

Martin