CCL:G: GAUSSIAN and Wavefuncions
- From: Tobias Kraemer <tobiask###chem.gla.ac.uk>
- Subject: CCL:G: GAUSSIAN and Wavefuncions
- Date: Wed, 30 Jul 2008 16:45:14 +0100
Sent to CCL by: Tobias Kraemer [tobiask a chem.gla.ac.uk]
Hello Alcides...
How can i make GAUSSIAN to punch a wavefunction (.wfn)
file? I need
this in order to use the AIM2000 package!
In the route section of your input file include the
keyword OUTPUT=WFN.
Then, after the molecule specification, define the name for the
.wfn-file to be created,
i.e. "filename.wfn". Make sure you leave a blank line between
the last
line of the molecule coordinates and this line.
regards
Tobi