Re: [cclib-users] A question about LPA

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

Hi Martin,

Can you provide the output file for that Gaussian job?

Best,
Karol

On Nov 04 2011, Martin Rahm wrote:
> Dear List,
> 
> I'm running a trial Löwdin population analysis (LPA) on SF6, from a
>  B3LYP/cc-pVTZ calculation. Something is awry, the total number of
> electrons gets overestimated by 0.3 (70.3), and there is a "complex
> warning" when running the LPA.
> 
> LPA is supposed to be rotationally invariant if one use "pure" spherical
> harmonics in the basis set, e.g. 5 d functions instead of 6. (which cc-pVTZ
> does). Anyone have any clue to this behavior?
> 
> Best regards,
> Martin
> 
> Gaussian Input: ---------
> # opt freq b3lyp/cc-pvtz pop=(nboread,full) iop(3/33=1,3/36=-1)
> 
> Title Card Required
> 
> 0 1
>  F                  0.00000000    0.00000000    1.57972200
>  F                  0.00000000    1.57972200    0.00000000
>  F                  0.00000000    0.00000000   -1.57972200
>  F                  0.00000000   -1.57972200    0.00000000
>  F                  1.57972200    0.00000000    0.00000000
>  F                 -1.57972200    0.00000000    0.00000000
>  S                  0.00000000    0.00000000    0.00000000
> 
> Python script: --------
> from numpy import *
> from cclib.parser import ccopen
> from cclib.method import LPA
> parser = ccopen("test.log")
> data = parser.parse()
> method = LPA(data)
> method.calculate()
> savetxt("LPA-big.csv",transpose(2*method.aoresults[0][:data.homos[0]+1]))
> 
> Script output: --------
> ...
> [Gaussian test.log INFO] Creating attribute coreelectrons[]
> [LPA <cclib.parser.data.ccData object at 0x1015ba150> INFO] Creating
> attribute aoresults: [array[2]]
> /Library/Frameworks/Python.framework/Versions/2.7/lib/python2.7/site-packages/cclib/method/lpa.py:99:
> ComplexWarning: Casting complex values to real discards the imaginary part
>   self.aoresults[spin][i] = numpy.multiply(temp1, temp2).astype("d")
> [LPA <cclib.parser.data.ccData object at 0x1015ba150> INFO] Saving
> partitioned results in fragresults: [array[2]]
> [LPA <cclib.parser.data.ccData object at 0x1015ba150> INFO] Creating
> fragcharges: array[1]

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-- 
written by Karol Langner
Sat Nov  5 09:34:29 CET 2011