Dear Jiandong,
You can print
the wfx file by using output = wfx together with density = current on the
Gaussian input file route line. Then you will have to specify the name of the
.wfx file at the bottom of your G09 input file with a blank line before and
after. See
http://www.gaussian.com/g_tech/g_ur/k_output.htm
.wfx file is
better than .wfn file because it accounts for the density of core electrons
replaced by an effective core potential.
There are
several programs that can process .wfx files, including AIMALL, multiwfn,
Chargemol program, etc. The Chargemol program performs DDEC6 atomic population
analysis and can be downloaded from
ddec.sourceforge.net . It computes DDEC6 net atomic charges, atomic
spin moments, bond orders, atomic dipoles and multipoles, and electron cloud
parameters.
DDEC6 charge partitioning is described in the following
papers:
N. Gabaldon Limas and T. A. Manz,
"Introducing DDEC6 atomic population analysis: part 2. Computed
results for a wide range of periodic and nonperiodic materials," RSC
Advances, 6 (2016) 45727-45747.T. A. Manz and N.
Gabaldon Limas, "Introducing DDEC6 atomic population analysis: part 1.
Charge partitioning theory and methodology," RSC Advances, 6 (2016)
47771-47801.
The spin
partitioning algorithm is described in the following paper:
T. A. Manz and
D. S. Sholl, "Methods for Computing Accurate Atomic Spin Moments for
Collinear and Noncollinear Magnetism in Periodic and Nonperiodic
Materials," Journal of Chemical Theory and Computation, 7 (2011) 4146-4164.
(Featured on the January 2012 journal
cover.)
Sincerely,
Tom