Re: [cclib-users] About gamessparser in cclib

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

Hi Alexis,

Thanks for reporting this! It would be great if you could supply us with an
example output file exhibiting this problem. Is that possible?

Best,
Karol

On Tue, Sep 1, 2015 at 6:48 AM, Otero Calvi <ao...@is...> wrote:

> Hi,
>
> I found an error in gamessparser, trying to extract the molecular orbital
> coefficients. In line 844 where says
> if line.find ("EIGENVECTORS") == 10 or line.find ("MOLECULAR OBRITALS") ==
> 10:
> must be
> if line.find ("EIGENVECTORS") == 10 or line.find ("MOLECULAR ORBITALS") ==
> 10:
>
> The error is in O B R I T A L S where should be O R B I T A L S ... I
> modified the code and wrote ORBITALS but does not work, when I try to find
> the coefficients is not possible, that is for example, mocoeffs is always
> zero.
>
> Thanks,
>   Alexis
>
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