CCL:G: GAUSSIAN and Wavefuncions



 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