Hi all,
If you are currently using or have
previously tried earlier versions of the Chargemol program to compute Density
Derived Electrostatic and Chemical (DDEC) net atomic charges, atomic spin
moments, or bond orders, I strongly recommend downloading and using Version 3.4,
released on December 31 2015, that provides important improvements over previous
versions.
This version introduces a new charge
partitioning algorithm, called DDEC6, that is described in a recent arXiv
preprint (
http://arxiv.org/abs/1512.08270) and will be published in
forthcoming journal articles. The DDEC6 algorithm improves accuracy, reduces
computational time, and converges robustly to a unique solution. I strongly
recommend its use for all kinds of chemical systems.
As
far as I am aware, this is the only widely available code that facilitates easy
computation of bond orders from VASP files. It also works with wfx files
generated by Gaussian 09 or other quantum chemistry programs. Some lesser used
file formats can also be read.
The new version can be
downloaded for free from
ddec.sourceforge.net and works on linux and windows
platforms. The Fortran version is parallelized with openMP and exhibits good
parallelization efficiency for multiple processors on a single compute node. The
parallelization routines for Version 3.4 include critical improvements over the
earlier versions. Accuracy and convergence reliability are vastly improved along
with substantial reductions in computational
cost.
Sincerely,
Tom
Manz
assistant professor
Chemical & Materials
Engineering Department
New Mexico State University