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10.7.1 Overview

(February 4, 2022)

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

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