Re: [Avogadro-Discuss] what's up with Avogadro and PCGAMES/Firefly?

[José F. R. B. <fer...@gm...>]

So,  this  is the conclusion, with Avogadro I can see the  structure
(coordinates) from firefly, but no  molecular orbitals  yet?


Thank you very much people, really thanks




2010/5/13 Denis Lyubimov <lyu...@gm...>

> Hello.
>
> Sorry I messed up. Firefly outputs in MacMolPlot files only coordinates, so
> there is no need to play with it, and even more it outputs in PUNCH not,
> *.gamout file
>
> Here you can get zip file with two input,gamout and PUNCH files for
> semi-empirical PM3 and ab initio 6-31G  basis sets.
>
> http://dl.dropbox.com/u/808644/firefly_data.zip
>
> Мay be this will be useful for you. I didn't check this instruction, but it
> seems similar to one I used.
> http://ocikbws.uzh.ch/education/gamess/datfile.html#pltorb3d
>
> P.S.
> If you need i can make H20 files. I just send you that I already have -
> with pentane
>
> Denis
>
>
> /////////////////////////////////////////////////////////////////////////////////////////////////
>
> On Thu, May 13, 2010 at 10:21 PM, Geoffrey Hutchison <
> ge...@ge...> wrote:
>
>> > 1. I don't know if Avogadro could parse that data at all.
>>
>> Avogadro does not yet parse GAMESS or MacMolPlt orbital data. If someone
>> would like to send me some example files, I can take a crack at it.
>>
>> Best regards,
>> -Geoff
>>
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