Q-Chem 5.1 User’s Manual

11.7 Atoms in Molecules

Q-Chem can output a file suitable for analysis with the Atoms in Molecules package (AIMPAC). The source for AIMPAC can be freely downloaded from the web site

http://www.chemistry.mcmaster.ca/aimpac/imagemap/imagemap.htm

Users should check this site for further information about installing and running AIMPAC. The AIMPAC input file is created by specifying a filename for the WRITE_WFN $rem.

WRITE_WFN

Specifies whether or not a wfn file is created, which is suitable for use with AIMPAC. Note that the output to this file is currently limited to $f$ orbitals, which is the highest angular momentum implemented in AIMPAC.


TYPE:

STRING


DEFAULT:

(NULL)

No output file is created.


OPTIONS:

filename

Specifies the output file name. The suffix .wfn will

 

be appended to this name.


RECOMMENDATION:

None