From owner-chemistry \\at// ccl.net Mon Nov 28 05:13:00 2016 From: "Thomas Manz thomasamanz:gmail.com" To: CCL Subject: CCL:G: which charge is suitable Message-Id: <-52529-161128051019-30914-GecD1Y64ROHk456faDOk7w**server.ccl.net> X-Original-From: Thomas Manz Content-Type: multipart/alternative; boundary=001a11405fe24e84c4054259ad23 Date: Mon, 28 Nov 2016 03:10:10 -0700 MIME-Version: 1.0 Sent to CCL by: Thomas Manz [thomasamanz[#]gmail.com] --001a11405fe24e84c4054259ad23 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Jiandong, You can print the wfx file by using output =3D wfx together with density = =3D 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. You can download these from links on this webpage: http://wordpress. nmsu.edu/tmanz/journal-articles/ 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 On Wed, Nov 23, 2016 at 8:14 PM, =E9=83=AD=E5=BB=BA=E4=B8=9C guojiandong13^= -^mails.ucas.ac.cn < owner-chemistry__ccl.net> wrote: > > > Dear researchers > Recently, I conduct charge population analysis on transition metal durin= g > the pyrrole reductive elimination from transition metal. This reductive > elimination process involves electron transfer between transition metal a= nd > pyrrole. I do not know which charge scheme is suitable for the process, > such as Hirshfeld charge, NPA(natural population analysis) ,AIM. Would yo= u > like to give me some advice or some relating reading materials? > > Jiandong > > University of Chinese academy of sciences, Beijing,China > > > > --001a11405fe24e84c4054259ad23 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Jiandong,
You c= an print the wfx file by using output =3D wfx together with density =3D cur= rent on the Gaussian input file route line. Then you will have to specify t= he name of the .wfx file at the bottom of your G09 input file with a blank = line before and after. See=C2=A0http= ://www.gaussian.com/g_tech/g_ur/k_output.htm

.wfx file i= s better than .wfn file because it accounts for the density of core electro= ns replaced by an effective core potential.=C2=A0

There are several pro= grams that can process .wfx files, including AIMALL, multiwfn, Chargemol pr= ogram, etc. The Chargemol program performs DDEC6 atomic population analysis= and can be downloaded from=C2=A0dd= ec.sourceforge.net=C2=A0. It computes DDEC6 net atomic charges, atomic = spin moments, bond orders, atomic dipoles and multipoles, and electron clou= d parameters.

DDEC6 charge partitioning is described in the following p= apers:

N. Gabaldon Limas and T. A. Manz, =C2=A0"Introducing D= DEC6 atomic population analysis: part 2. Computed results for a wide range = of periodic and nonperiodic materials," RSC Advances, 6 (2016) 45727-4= 5747.

<= span style=3D"font-size:12.8px">T. A. Manz and N. Gabaldon Limas, "Int= roducing DDEC6 atomic population analysis: part 1. Charge partitioning theo= ry and methodology," RSC Advances, 6 (2016) 47771-47801.

You can = download these from links on this webpage:=C2=A0http://wordpress.nmsu= .edu/tmanz/journal-articles/
=
The spin partitioning algorithm i= s described in the following paper:
T. A. Manz and D. S. Sholl, "M= ethods for Computing Accurate Atomic Spin Moments for Collinear and Noncoll= inear Magnetism in Periodic and Nonperiodic Materials," Journal of Che= mical Theory and Computation, 7 (2011) 4146-4164. (Featured on the January = 2012 journal cover.)

Sincerely,

=
Tom

On Wed, Nov 23, 2016 at 8:14 PM, =E9=83=AD=E5=BB=BA=E4=B8=9C guojiandong= 13^-^mails.ucas.ac.cn <owner= -chemistry__ccl.net> wrote:
=

Dear researchers
=C2=A0Recently, I conduct charge population ana= lysis on transition metal during the pyrrole reductive elimination from tra= nsition metal. This reductive elimination process involves electron transfe= r between transition metal and pyrrole. I do not know which charge scheme i= s suitable for the process, such as Hirshfeld charge, NPA(natural populatio= n analysis) ,AIM. Would you like to give me some advice or some relating re= ading materials?

Jiandong

University of Chinese academy of sciences, Beijing,China

<= br>

--001a11405fe24e84c4054259ad23--