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-----
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>