From owner-chemistry ^at^ ccl.net Wed Mar 28 09:06:00 2012
From: "sobereva sobjubao .. yahoo.com.cn" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL:G: Bader Analysis
Message-Id: <-46582-120328031241-25108-9oT+U9FqEmbe9JzlUae78Q++server.ccl.net>
X-Original-From: sobereva <sobjubao::yahoo.com.cn>
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Date: Wed, 28 Mar 2012 15:12:28 +0800 (CST)
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Sent to CCL by: sobereva [sobjubao.:.yahoo.com.cn]
Hello,

Most functions (including AIM analysis) in Multiwfn DO NOT require Gaussian installed on local machine. AIM analysis module in Multiwfn only needs .wfn file as input (.fch and .wfx file are acceptable too), Gaussian will not be invoked in the whole analysis process. Anyone has banned by Gaussian can use other quantum chemistry packages to generate .wfn file.

Only in a few functions of Multiwfn (e.g. calculating deformation density) Gaussian may be involved, g03 and g09 are supported.

Tian Lu


--- On Wed, 3/28/12, Jim Kress ccl_nospam%x%kressworks.com <owner-chemistry : ccl.net> wrote:

> From: Jim Kress ccl_nospam%x%kressworks.com <owner-chemistry : ccl.net>
> Subject: CCL:G: Bader Analysis
> To: "Lu, Tian " <sobjubao : yahoo.com.cn>
> Date: Wednesday, March 28, 2012, 12:24 AM
> 
> Sent to CCL by: "Jim Kress" [ccl_nospam%%kressworks.com]
> Unfortunately, since Multiwfn seems to require that the user
> have Gaussian
> installed, you have limited the scope of available users to
> those who own
> and have installed Gaussian.
> 
> That leads to a couple of questions:
> 
> 1) What version of Gaussian is required?
> 
> 2) Is the program unusable for people who do not have
> Gaussian or who (like
> me) have been "banned" by Gaussian?
> 
> Jim
> 
> > -----Original Message-----
> > From: owner-chemistry+ccl_nospam==kressworks.com ..
> ccl.net
> > [mailto:owner-chemistry+ccl_nospam==kressworks.com ..
> ccl.net] On Behalf
> > Of sobereva sobjubao]~[yahoo.com.cn
> > Sent: Tuesday, March 27, 2012 6:49 AM
> > To: Kress, Jim 
> > Subject: CCL:G: Bader Analysis
> > 
> > 
> > Sent to CCL by: sobereva [sobjubao:+:yahoo.com.cn] Hi,
> > 
> > You may have interest to try Multiwfn, which can
> realize AIM analysis too
> > (except for basin integral, but will be supported in
> the future). Multiwfn
> is an
> > interactive program, its use is as easy as AIM2000, the
> results can be
> directly
> > visualized by built-in graphical module. Besides,
> Multiwfn outperforms
> > AIM2000 remarkably in calculation speed.
> > 
> > A tutorial for performing AIM analysis is given in
> Section 4.2.1 of
> Multiwfn
> > manual. The methods of generating .wfn file by Gaussian
> and GAMESS(US)
> > are described at the head of Chapter 4 of the manual.
> For those quantum
> > chemistry programs that don't support exporting .wfn
> file but support
> > exporting Molden input file (e.g. Molpro, Molcas), you
> can make use
> > Molden2aim program to obtain .wfn file, see Section 5.1
> of Multiwfn
> manual.
> > 
> > Multiwfn can be freely downloaded at http://multiwfn.codeplex.com, J.
> > Comp. Chem., 33, 580 is an introductory paper for this
> program.
> > 
> > By the way, if the two atoms you are interested in are
> non-covalently
> > interacted, a method based on reduced density gradient
> proposed by Yang
> > group (JACS,132,6498) may be more useful than AIM
> analysis, the
> theoretical
> > background and practical applications of this analysis
> method have been
> > given in Section 4.100.1 of Multiwfn manual.
> > 
> > Tian Lu
> > 
> > School of Chemical and Biological Engineering
> University of Science and
> > Technology Beijing No.30, XueYuan road, HaiDian
> district, Beijing, P. R.
> China
> > 
> > --- On Sat, 3/24/12, ili jordak ilijordak*yahoo.fr
> <owner-chemistry a
> ccl.net>
> > wrote:
> > 
> > > From: ili jordak ilijordak*yahoo.fr
> <owner-chemistry a ccl.net>
> > > Subject: CCL: Bader Analysis
> > > To: "Lu, Tian " <sobjubao a yahoo.com.cn>
> > > Date: Saturday, March 24, 2012, 2:19 AM
> > >
> > > Sent to CCL by: "ili  jordak"
> [ilijordak%%yahoo.fr] I would like to
> > > make a calculation by the theory of Bader (with
> the AIM2000 software)
> > > to obtain direct evidence of interaction between
> two atoms.
> > > Could you help me to create a file (*.aim or
> *.wfn) or tell me how I
> > > can do to make this calculation ?.
> > >
> > >
> > >
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