2013/4/= 3 Gabriel Urquiza <urquizagabes]![gmail.com>

Dear Tian Lu,

Thank you very much= for your information, I think this might be exactly what I'm looking f= or, however, I'm puzzled about the content of these .wfn files. I'v= e checked a few of them on the examples page and the overall layout didn= 9;t seem to ring any bells. I have currently a gaussian .chk file of a benz= ene as well as its corresponding input, how do I go from that to a .wfn? Is= there a fast and reliable way to do that?

Thanks once more for the tip, I'll keep going through th= e manual but apart from this difficulty with the filetypes, my doubt seems = like its solved!

Attentiously

Gabriel Carvalho=A0

= 2013/4/3 sobereva sobjubao_-_yahoo.com.cn <owner-chemistry]![ccl.net>

Sent to CCL by: sobereva [sobjubao\a/yahoo.com.cn]
Hi,

Please have a try Multiwfn (http://multiwfn.codeplex.com). You can use either .fch or .= wfn/.wfx file generated by Gaussian as input file for generating cube file = of electron density. This program provides rather flexible ways to set up g= rid. For example, to generate the cube file of electron density for H2O.wfn= , after booting up Multiwfn you only need to input following commands (the = texts after the double slashes are comments):

E:\H2O.wfn =A0 =A0// The file path
5 =A0 // Main function 5
1 =A0 // Electron density
3 =A0 // There will be about 1728000 grids in total, and the grid spacings = in X,Y,Z are exactly identical, namely cubic grid. You can also choose othe= r options to set up the grid, especially by option 4, you can directly spec= ify the grid spacings in X,Y,Z manually
2 =A0 // Export the grid data to density.cub in current folder

For more about generating grid data in Multiwfn, please check Section 3.6 o= f the manual and the examples given in Section 4.5.

Tian Lu

--- On Wed, 4/3/13, Gabriel Aires Urquiza Carvalho gabrielcarvalho%quimica.ufpb.br <owner= -chemistry*_*ccl.net> w= rote:

> From: Gabriel Aires Urquiza Carvalho gabrielcarvalho%quimica.ufpb.br <owner-chemistry= *_*ccl.net>
> Subject: CCL:G: Electron Density cubic grid generation
> To: "Lu, Tian " <sobjubao*_*yahoo.com.cn>
> Date: Wednesday, April 3, 2013, 2:37 AM

>
> Sent to CCL by: "Gabriel Aires Urquiza Carvalho"
> [gabrielcarvalho**quimica.ufpb.br]
> Dear CCL subscribers,
>
>
> Is there any way I could get volumetric data of electron
> density in the form
> of a cubic voxelized grid? I have tried the gaussian
> "cubegen" utility but it
> doesn't neccessarily generates cubic grids, and I need those
> to be cubic
> because the other programs I'm using for my analysis can
> only cubic binary
> inputs and I'd rather not go through rewritting their code
> unless I really
> have to.
>
> It doesn't have to write the voxels in binary, I can convert
> them to a binary
> stream as an extra step in the process by writing a minor
> Fortran utility, I
> just need something to generate the voxels for me, in a
> cubic arrangement.
>
> Thanks in advance!
>
>
> Gabriel Aires Urquiza Carvalho
>
> gabrielcarvalho#,#quimica.ufpb.br
> Programa de Ps-Graduao em Qumica
> Departamento de Qumica
> Universidade Federal da Paraba - Brazil
>
>
>
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