Subject: CCL:G: Electron Density cubic grid generation
Date: Thu, 4 Apr 2013 17:58:33 +0200
Hello,
With cubegen, if you go through the command
line and care to specify the format you should be able to get any grid you like.
I think it's all covered pretty well here: http://www.gaussian.com/g_tech/g_ur/u_cubegen.htm
so I won't go details. But look at the npts section,
specifically with the -1
option.
Sent to CCL by: "Gabriel Aires Urquiza Carvalho" [urquizagabes a gmail.com]
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
urquizagabes::gmail.com
Programa de Ps-Graduao em Qumica
Departamento de Qumica
Universidade Federal da Paraba - Brazil