Plt2cub

Synopsis

Transformiert ein Turbomole density file (.plt) ins Gaussian Cubefile (.cub) format.

Installation

• auf den acids

Sourcerepository

• git clone ssh://nasigoreng/home/koehler/git/src/plt2cub

Usage

Kommandozeile. Beispiel:

 plt2cub HOMO.plt coord.xyz

longhelp

                  plt2cub (C) Felix Koehler 2009


Synopsis:
       Wrapper script for plt2cub_dens. Call plt2cub_dens to obtain a 
       .cub density file from a .plt density file with a dummy H atom
       in the origin.
       Then replace the dummy H atom with a molecule in xyz format. 
Usage:
       plt2cub pltfile {xyzfile}

       default for xyzfile is coord.xyz. Cubefile will be named after the
       pltfile.