Re: [cclib-users] request: CDA in cclib 0.7

[Adam T. <a-t...@st...>]

Hi Pradeep,

It looks like you are missing the overlap matrix in your output  
files. To do this in Gaussian, you need to use iop(3/33=1) for at  
least the calculation of the entire molecule. I don't remember if you  
need an overlap matrix for the fragments. Hope this helps,

Adam

On Sep 30, 2007, at 9:41 PM, venkata pradeep indrakanti wrote:

> Hi all,
> I am trying to analyze the electron donation interactions between  
> CO2 and TiO2. I have computed geometries of the cluster at the  
> B3LYP/6-31+G(d) level and also have single point calculations for  
> the (fixed geometry) individual fragments. When I run cda, I get  
> the following error:   
> ********************************************************************** 
> *************
> Traceback (most recent call last):
>  File "cda.py" line 31,in ?
>   cda.calculate([frag1,frag2])
>  File "c:\python24\Lib\site-packages\cclib\method\cda.py",line 82,  
> in calculate
>   donations[spin][i] += 2*occs * self.mocoeffs[spin][i,k] \
> AttributeError: 'CDA' object has no attribute 'fooverlaps'
> ********************************************************************** 
> *************
> I am a newbie to Python and so do not know how to fix this  
> (appropriate classes not loaded ?). I am attaching the longer  
> version of the output with this email. Can anyone kindly tell me  
> why I am getting this error ?
> Thanks,
> Pradeep
> p.s.
> The output files are simply single point calculations at the B3LYP/ 
> 6-31+G(d) level using the optimized cluster geometry.
> I run $ python cda.py A.out A1.out A2.out
> I used the following (modified) script: (from http:// 
> cclib.sourceforge.net/wiki/index.php/Charge_Decomposition_Analysis )
> from cclib.parser import ccopen
> from cclib.method import CDA
> import sys
> clus_name = sys.argv[1]
> f1_name = sys.argv[2]
> f2_name = sys.argv[3]
> #print "Molecule file name is:",clus_name
> #print f1_name
> #print f2_name
> molecule = ccopen(clus_name)
> frag1 = ccopen(f1_name)
> frag2 = ccopen(f2_name)
> molecule.parse()
> frag1.parse()
> frag2.parse()
> cda = CDA(molecule)
> cda.calculate([frag1, frag2])
> <log.txt>
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