Re: [cclib-users] problem parsing GAMESS output

[Karol M. L. <kar...@gm...>]

Hi,

This should be fixed in master now.

Thanks for reporting,
Karol

On Sep 10 2014, Martin Rahm wrote:
> Hi,
> 
> I am trying a script that is working fine with both gaussian and orca
> output. I wish to print out the alpha and beta orbital energies of the
> nitrogen atom (here in the quartet ground state). The script prints out
> beta instead of alpha, and then returns "IndexError: list index out of
> range".
> 
> I hope this is something stupefyingly simple, and would really appreciate
> the help! The output file is attached if anyone would like to give it a
> try.
> 
> Many thanks,
> Martin
> 
> My script:
> ---------------
> from numpy import *
> from cclib.parser import ccopen
> import cclib
> import sys
> 
> inputfile = sys.argv
> data = ccopen(inputfile)
> data = data.parse()
> 
> print "alpha:"
> print data.moenergies[0]
> print "beta:"
> print data.moenergies[1]
> print "done"
> ------------
> 
> My output:
> --------------
> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute
> atomcoords[]
> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute atomnos[]
> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute gbasis[]
> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute nbasis: 20
> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute charge: 0
> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute mult: 4
> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute homos[]
> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute natom: 1
> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute
> scftargets[]
> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute scfvalues[]
> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute
> scfenergies[]
> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute
> moenergies[]
> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute mosyms[]
> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute nmo: 20
> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute mocoeffs[]
> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute atombasis[]
> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute aonames[]
> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute
> atomcharges: {}
> [GAMESS ['./analyze.py', 'N-d-UHF.out'] INFO] Creating attribute
> coreelectrons[]
> alpha:
> [-423.94520709  -19.75274401    3.43679786    3.43679786    3.43679786
>    15.00163627   15.19755824   15.19755824   15.19755824   59.89225728
>    59.89225728   59.89225728   61.45146962   68.88017758   68.88017758
>    68.88017758   68.88017758   68.88017758  162.94721266  976.48325392]
> beta:
> Traceback (most recent call last):
>   File "./analyze.py", line 21, in <module>
>     print data.moenergies[1]
> IndexError: list index out of range
> -----------


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-- 
written by Karol M. Langner
Mon Sep 15 17:05:04 EDT 2014