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
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
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