[cclib-devel] Fwd: Cclib parsing problems

[Noel O'B. <bao...@gm...>]

---------- Forwarded message ----------
From: Noel O'Boyle <bao...@gm...>
Date: 23-Feb-2007 15:52
Subject: Re: Cclib parsing problems
To: "Bradshaw, Charles F." <cbr...@mi...>


Yes, this is another problem. And thanks again for reporting it.

We haven't trained cclib on a file with imaginary frequencies. Here's
a workaround for you, replace the 'I' on line 7405 of your log file
with a space. We need to fix this at our end though.

I would like to use your log file as a test file for cclib, to ensure
that this problem is fixed. Are you willing to donate your log file
into the public domain? Be clear what this means - it will be freely
available for downloading from the cclib website
(http://www.sf.net/projects/cclib) and you will not be able to change
your mind afterwards.

Regards,
    Noel

On 23/02/07, Bradshaw, Charles F. <cbr...@mi...> wrote:
>  Noel,
>
> The attached GAMESS log of a Hessian run fails to parse.
>
> Best regards,
>
> Charlie
>
>
> Dr. Charles F. Bradshaw
> The MITRE Corporation
> MS T630
> 7515 Colshire Drive
> McLean, VA 22102-7508
> W - 703-983-5847
> C - 703-932-5427
> Fax - 703-983-6989
>
>