10 Molecular Properties and Analysis

10.7 Atoms in Molecules

(June 30, 2021)

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