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=== 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 | plt2cub (C) Felix Koehler 2009 | ||
Synopsis: | Synopsis: | ||
Wrapper script for plt2cub_dens. Call plt2cub_dens to obtain a | Wrapper script for plt2cub_dens. Call plt2cub_dens to obtain a | ||
| Zeile 8: | Zeile 24: | ||
Usage: | Usage: | ||
plt2cub pltfile {xyzfile} | plt2cub pltfile {xyzfile} | ||
default for xyzfile is coord.xyz. Cubefile will be named after the | default for xyzfile is coord.xyz. Cubefile will be named after the | ||
pltfile. | pltfile. | ||
Aktuelle Version vom 23. März 2010, 10:16 Uhr
Synopsis
Transformiert ein Turbomole density file (.plt) ins Gaussian Cubefile (.cub) format.
Installation
- auf den acids
Sourcerepository
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.