From owner-chemistry@ccl.net Fri Jan 19 07:47:00 2007
From: "=?ISO-8859-1?Q?J=E9r=F4me?= Kieffer jerome.kieffer[]terre-adelie.org" <owner-chemistry : server.ccl.net>
To: CCL
Subject: CCL: Overlay molecules
Message-Id: <-33402-070119042218-18792-GCUcejhP4Bz0gSj/ofO6Tw : server.ccl.net>
X-Original-From: "=?ISO-8859-1?Q?J=E9r=F4me?= Kieffer" <jerome.kieffer::terre-adelie.org>
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Date: Fri, 19 Jan 2007 09:22:26 +0100 (CET)
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Sent to CCL by: "=?ISO-8859-1?Q?J=E9r=F4me?= Kieffer" [jerome.kieffer#terre-adelie.org]

Dear CCLers,

I would like to overlay automatically molecules optimized by different
ways.
So I am looking for a piece of code (idealy written in python) or the
algorithm that does this and calculates the RMS between two molecules.

Thanks for your help. Regards.

--
Jerome Kieffer


From owner-chemistry@ccl.net Fri Jan 19 09:23:00 2007
From: "Michel Petitjean ptitjean|,|itodys.jussieu.fr" <owner-chemistry.@.server.ccl.net>
To: CCL
Subject: CCL: Overlay molecules
Message-Id: <-33403-070119091315-25602-lAYADWMKX57yRq13EUle9A.@.server.ccl.net>
X-Original-From: Michel Petitjean <ptitjean[]itodys.jussieu.fr>
Date: Fri, 19 Jan 2007 15:10:54 +0100 (MET)


Sent to CCL by: Michel Petitjean [ptitjean|,|itodys.jussieu.fr]
To: chemistry:_:ccl.net
Subj: CCL: Re: Overlay molecules

I am not sure about what you are looking for, but did you have a look
to ARMS and CSR, which both computes RMS:
http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html#ARMS
http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html#CSR
(I may send to you in PDF the papers in which the algorithms are
described).

Michel Petitjean,                     Email: petitjean:_:itodys.jussieu.fr
ITODYS (CNRS, UMR 7086)                      ptitjean:_:ccr.jussieu.fr
1 rue Guy de la Brosse                Phone: +33 (0)1 44 27 48 57
75005 Paris, France.                  FAX  : +33 (0)1 44 27 68 14
http://petitjeanmichel.free.fr/itoweb.petitjean.html
...........................................................................
Sent to CCL by: "J=E9r=F4me?= Kieffer" [jerome.kieffer#terre-adelie.org]
> Dear CCLers,
>
> I would like to overlay automatically molecules optimized by different
> ways.
> So I am looking for a piece of code (idealy written in python) or the
> algorithm that does this and calculates the RMS between two molecules.
>
> Thanks for your help. Regards.
>
> --
> Jerome Kieffer


From owner-chemistry@ccl.net Fri Jan 19 11:46:01 2007
From: "Mary Veronica O Connor moconnor^-^westliberty.edu" <owner-chemistry[A]server.ccl.net>
To: CCL
Subject: CCL: Parameters for fluorine
Message-Id: <-33404-070118110832-16631-sY0f/B+VKit+lcn3g2/sLw[A]server.ccl.net>
X-Original-From: "Mary Veronica O Connor" <moconnor|westliberty.edu>
Date: Thu, 18 Jan 2007 11:08:28 -0500


Sent to CCL by: "Mary Veronica O Connor" [moconnor:-:westliberty.edu]

Hello:
   I am looking for parameters (or suggestions for a training set of compounds) for fluorine at the B3LYP/6-31G (d) level. Thanks!

Mary


From owner-chemistry@ccl.net Fri Jan 19 12:21:01 2007
From: "Tom Keal keal^mpi-muelheim.mpg.de" <owner-chemistry_-_server.ccl.net>
To: CCL
Subject: CCL: Overlay molecules
Message-Id: <-33405-070119101057-16812-qB4A4Yaf4L8GTDcxX0rQqA_-_server.ccl.net>
X-Original-From: Tom Keal <keal*mpi-muelheim.mpg.de>
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Date: Fri, 19 Jan 2007 15:01:18 +0100
MIME-Version: 1.0


Sent to CCL by: Tom Keal [keal{}mpi-muelheim.mpg.de]
The algorithm you're looking for is by W. Kabsch (Acta. Cryst. A32, 
922-923, 1976 and Acta. Cryst. A34, 827-828, 1978). There are a number 
of implementations floating around the internet - googling for "python 
kabsch alignment" should bring up one or two.

Note that the Kabsch algorithm can be weighted (e.g. by mass), and if 
you choose to do that it will minimise a mass-weighted RMSD instead of 
an unweighted RMSD. You also need to be consistent about moving the 
system to the centroid or the centre of mass at the beginning for 
unweighted/mass-weighted respectively.

The other option is to get a visualisation program like VMD to do the 
alignment for you. Again, you can choose to align unweighted or weighted 
(and you can script it with Python or TCL).

Best wishes

Tom Keal


Jérôme Kieffer jerome.kieffer[]terre-adelie.org wrote:
> Sent to CCL by: "=?ISO-8859-1?Q?J=E9r=F4me?= Kieffer" [jerome.kieffer#terre-adelie.org]
> 
> Dear CCLers,
> 
> I would like to overlay automatically molecules optimized by different
> ways.
> So I am looking for a piece of code (idealy written in python) or the
> algorithm that does this and calculates the RMS between two molecules.
> 
> Thanks for your help. Regards.
> 
> --
> Jerome Kieffer


From owner-chemistry@ccl.net Fri Jan 19 12:55:01 2007
From: "david.giesen__kodak.com" <owner-chemistry..server.ccl.net>
To: CCL
Subject: CCL:G: CCL question regarding comparison of Jaguar and Gaussian03 programs
Message-Id: <-33406-070119114318-22874-8P6nObCXv/bTxqoOoS+H7g..server.ccl.net>
X-Original-From: david.giesen^_^kodak.com
Content-Type: text/plain; charset="US-ASCII"
Date: Fri, 19 Jan 2007 11:02:12 -0500
MIME-Version: 1.0


Sent to CCL by: david.giesen],[kodak.com
Ken -

You'll probably never get complete agreement between the two programs as 
they use different grids and methods for their DFT calculations.  Also, be 
aware that Jaguar uses 6D functions while Gaussian sometimes uses 5. 
However, there is another issue that causes differences on the order of a 
few kcals/mol.  This explanation was sent to me by folks at 
help(!)schrodinger.com many years ago (they are very helpful on matters like 
this, BTW).

Before solving the SCF equations, Jaguar removes eigenvectors of the 
overlap matrix that are smaller than a certain tolerance.  Doing this 
increases the stability of the SCF convergence, but alters the final 
energy obtained.  You can tell if this happens during a Jaguar job by 
comparing two lines in the Jaguar output file.

Look for "number of basis functions" near the top of the file, and compare 
that number to "number of canonical orbitals" printed throughout the 
output file.  If the two numbers are the same, then something else is 
afoot and I can't help you.  If the two numbers are different, then Jaguar 
has removed some of those small eigenvectors.  In that case, look for the 
line that says "smallest eigenvalue of S".  There will be a number listed 
there that is something like 1.0E-3, or whatever it is for your system. 
You'll need that number.

You'll want to add two keywords to the input file: cut10=x and cut20=x, 
where x < the smallest eigenvalue of S.  cut10 and cut20 set the tolerance 
for removing eigenvalues of the overlap matrix.  Once you've set them, you 
should see the number of canonical orbitals match up with the number of 
basis functions.

In practice, it's a pain to run a job, change the keywords and restart the 
job all the time.  To avoid this, I always set cut10 and cut20 to 5.0e-4 
> from the start and rarely do I have SCF convergence or eigenvector removal 
problems.

Dave Giesen




"Hunter, Ken ken.hunter^_^uleth.ca" <owner-chemistry(!)ccl.net> 
Sent by: owner-chemistry(!)ccl.net
01/18/2007 03:07 PM
Please respond to
"CCL Subscribers" <chemistry(!)ccl.net>


To
"Giesen, David J " <david.giesen(!)kodak.com>
cc

Subject
CCL:G: CCL question regarding comparison of Jaguar and Gaussian03 programs






We have been testing the applications of the Jaguar program and would like 
to incorporate the versatility of Jaguar to our computational chemistry 
group.  However, one hesitation remains.  When testing energies from our 
standard test molecules the energies we get from Jaguar are significantly 
different from our test calculations in Gaussian.  Looking at the 
convergence criteria appears to be the same between the two programs and 
they have defined the basis sets the same.  Differences seem to arise in 
optimizations and single points.  We were curious if there any insights on 
how to reproduce Gaussian energies with Jaguar.  Any assistance would be 
greatly appreciated.
 
Ken Hunter


From owner-chemistry@ccl.net Fri Jan 19 13:38:00 2007
From: "Filipe Duarte filipe.duarte-x-dq.fct.unl.pt" <owner-chemistry{=}server.ccl.net>
To: CCL
Subject: CCL:G: polarizability of organometallic Re(I) compounds
Message-Id: <-33407-070119125617-29962-h/982r25HND5dlc134li0w{=}server.ccl.net>
X-Original-From: "Filipe  Duarte" <filipe.duarte(-)dq.fct.unl.pt>
Date: Fri, 19 Jan 2007 12:56:13 -0500


Sent to CCL by: "Filipe  Duarte" [filipe.duarte[A]dq.fct.unl.pt]
Hello everyone,

I am using DFT methods and polar=enonly input Gaussian_03 for polarizability calculation of ground-state of a series of organometallic Re(I) compounds
In the output I get the polarizability and the energies of the orbitals HOMO and LUMO.
To confirm the variation of the polarizability of a series organometallic Re(I) compounds, I am using the relation between polarizability and 1/DE (LUMO-HOMO). 

polarizability is proportional to 1/deltaE (LUMO-HOMO). 

The results that I got are in disagreement of this relation

polarizability	1/deltaE (LUMO-HOMO)
31.70	0.3472
34.64	0.2968
49.19	0.2829

The results show, that the polarizability increase when 1/E decreases, this is the opposite of the relation between polarizability and 1/E described in the literature.
What does that mean its not clear to me. 
To trying understanding these results I performed the some calculations for a small compounds, methanol, ethanol and 1-propanol. The results achieved are in agreement with the relation between polarizability and 1/deltaE. 

I would like to know if is possible/correctly use this method to calculate the polarizability.  
If you have a suggestion please email me directly.


Thanks and warm regards,
Filipe Duarte


From owner-chemistry@ccl.net Fri Jan 19 14:42:00 2007
From: "Muneerah Mogren mmogren : ksu.edu.sa" <owner-chemistry^-^server.ccl.net>
To: CCL
Subject: CCL:G: Spam: calculate the electronic energy of some clusters
Message-Id: <-33408-070119143431-19880-IZKjPV3rz2DzjcaaJQJZWA^-^server.ccl.net>
X-Original-From: Muneerah Mogren <mmogren-#-ksu.edu.sa>
Content-Disposition: inline
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	charset=iso-8859-1
Date: Fri, 19 Jan 2007 22:34:06 +0300
MIME-Version: 1.0


Sent to CCL by: Muneerah Mogren [mmogren=ksu.edu.sa]
<html>=0D
=0D
<P>Dear CCl members </P>=0D
<P>I am using the G03 program to calculate the electronic energy of some cl=
usters. I am interested also to know the electronic state of the clusters. =
I found that the G03 program sometimes writes the electronic state of the c=
luster as is the case for C2 as in the following line The electronic state =
of the initial guess is 1-SGG. But for other clusters as Si2 is misses this=
 line. Does anyone know why the G03 program does this and what to do to get=
 the electronic state of the cluster. Thanking you in advance. </P>=0D
<P>Best regards </P>=0D
<P>Muneerah<BR>
</P>=0D
</html><BR>---- Msg sent via KSU Webmail - http://atmail.com/


From owner-chemistry@ccl.net Fri Jan 19 15:49:00 2007
From: "Michel Petitjean ptitjean|,|itodys.jussieu.fr" <owner-chemistry---server.ccl.net>
To: CCL
Subject: CCL: RMS (was: Overlay molecules)
Message-Id: <-33409-070119153005-10976-OTHfpc18JIMSvql3MpGjaw---server.ccl.net>
X-Original-From: Michel Petitjean <ptitjean|itodys.jussieu.fr>
Date: Fri, 19 Jan 2007 21:29:51 +0100 (MET)


Sent to CCL by: Michel Petitjean [ptitjean..itodys.jussieu.fr]
To: chemistry],[ccl.net
Subject: CCL: RMS (was: Overlay molecules)

If a null RMS is acceptable for enantiomers, methods based on the SVD
are acceptable, and have been published and republished many times since 1962,
including Kabsch in 1976.
If it is not acceptable, methods based on quaternions are better.
Considering weigths is a generalization. Considering both discrete
and continuous sets, finite or infinite sets, weighted or non weighted
sets, are all generalizations handled with probability distributions.
Fortunately, the problem is solved analytically in the 2D and 3D space
for all this situations (plus some others): see my following papers in
- J. Math. Phys. 1999, 40(9), 4587-4595 (formulaes in appendix)
- J. Math. Phys. 2002, 43(8), 4147-4157 (formulaes in appendix A, the 3D case
is in appendix A.5)
- J. Math. Chem. 2004, 35(3), 147-158 : summarizes the RMS theory; see
also my web site.

Best regards,

Michel Petitjean,                     Email: petitjean],[itodys.jussieu.fr
ITODYS (CNRS, UMR 7086)                      ptitjean],[ccr.jussieu.fr
1 rue Guy de la Brosse                Phone: +33 (0)1 44 27 48 57
75005 Paris, France.                  FAX  : +33 (0)1 44 27 68 14
http://petitjeanmichel.free.fr/itoweb.petitjean.shape.html
...........................................................................
Sent to CCL by: Tom Keal [keal{}mpi-muelheim.mpg.de]
> The algorithm you're looking for is by W. Kabsch (Acta. Cryst. A32,=20
> 922-923, 1976 and Acta. Cryst. A34, 827-828, 1978). There are a number=20
> of implementations floating around the internet - googling for "python=20
> kabsch alignment" should bring up one or two.
>
> Note that the Kabsch algorithm can be weighted (e.g. by mass), and if=20
> you choose to do that it will minimise a mass-weighted RMSD instead of=20
> an unweighted RMSD. You also need to be consistent about moving the=20
system to the centroid or the centre of mass at the beginning for=20
> unweighted/mass-weighted respectively.
>
> The other option is to get a visualisation program like VMD to do the=20
> alignment for you. Again, you can choose to align unweighted or weighted=20
> (and you can script it with Python or TCL).
>
> Best wishes
>
> Tom Keal


From owner-chemistry@ccl.net Fri Jan 19 16:24:00 2007
From: "Gyun-Tack Bae gbae1(~)lsu.edu" <owner-chemistry**server.ccl.net>
To: CCL
Subject: CCL:G: Can I ask something- NBO visualization
Message-Id: <-33410-070119131614-12513-kdOibE7B+4aZZ2b5t0su8w**server.ccl.net>
X-Original-From: "Gyun-Tack Bae" <gbae1]=[lsu.edu>
Content-Language: ko
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Sent to CCL by: "Gyun-Tack Bae" [gbae1|a|lsu.edu]
This is a multipart message in MIME format.

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Hi,

 

I try to view the NBO (v.3.1) analysis  with Gaussian 03.

 

But I got the error that

 

 

 

Error termination via Lnk1e in /usr/local/packages/g03/l607.exe

 

 

 

I used pop=SaveNBOs

 

Please tell me how to handle the link 607..

 

Thank you so much.

 

And please tell me any idea to view NBO with G03..

 

 


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<p class=3DMsoPlainText>Hi,<o:p></o:p></p>

<p class=3DMsoPlainText><o:p>&nbsp;</o:p></p>

<p class=3DMsoPlainText>I try to view the NBO (v.3.1) analysis&nbsp; =
with
Gaussian 03.<o:p></o:p></p>

<p class=3DMsoPlainText><o:p>&nbsp;</o:p></p>

<p class=3DMsoPlainText>But I got the error that<o:p></o:p></p>

<p class=3DMsoPlainText><o:p>&nbsp;</o:p></p>

<p class=3DMsoPlainText><o:p>&nbsp;</o:p></p>

<p class=3DMsoPlainText><o:p>&nbsp;</o:p></p>

<p class=3DMsoPlainText>Error termination via Lnk1e in
/usr/local/packages/g03/l607.exe<o:p></o:p></p>

<p class=3DMsoPlainText><o:p>&nbsp;</o:p></p>

<p class=3DMsoPlainText><o:p>&nbsp;</o:p></p>

<p class=3DMsoPlainText><o:p>&nbsp;</o:p></p>

<p class=3DMsoPlainText>I used pop=3DSaveNBOs<o:p></o:p></p>

<p class=3DMsoPlainText><o:p>&nbsp;</o:p></p>

<p class=3DMsoPlainText>Please tell me how to handle the link =
607..<o:p></o:p></p>

<p class=3DMsoPlainText><o:p>&nbsp;</o:p></p>

<p class=3DMsoPlainText>Thank you so much.<o:p></o:p></p>

<p class=3DMsoPlainText><o:p>&nbsp;</o:p></p>

<p class=3DMsoPlainText>And please tell me any idea to view NBO with =
G03..<o:p></o:p></p>

<p class=3DMsoPlainText><o:p>&nbsp;</o:p></p>

<p class=3DMsoNormal><o:p>&nbsp;</o:p></p>

</div>

</body>

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From owner-chemistry@ccl.net Fri Jan 19 16:59:00 2007
From: "Millen, Andrea andrea.millen-$-uleth.ca" <owner-chemistry%server.ccl.net>
To: CCL
Subject: CCL:G: CCL
Message-Id: <-33411-070118164244-10338-76LhEpaB9XqRzp7YFwl1Gw%server.ccl.net>
X-Original-From: "Millen, Andrea" <andrea.millen%a%uleth.ca>
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Date: Thu, 18 Jan 2007 14:01:35 -0700
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Sent to CCL by: "Millen, Andrea" [andrea.millen++uleth.ca]

This is a multi-part message in MIME format.

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=20

I was hoping for some clarification regarding the scan keyword in
Gaussian. Is there are a way to run a scan of single points using
Cartesian coordinates instead of the Z-matrix? How does the input
differ? Thanks for any help,

=20

Andrea Millen


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<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
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font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'>I was hoping for some clarification regarding the =
scan
keyword in Gaussian. Is there are a way to run a scan of single points =
using
Cartesian coordinates instead of the Z-matrix? How does the input =
differ?
Thanks for any help,<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'>Andrea Millen<o:p></o:p></span></font></p>

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From owner-chemistry@ccl.net Fri Jan 19 20:16:00 2007
From: "TCBG Online Workshop workshop+online1 .. ks.uiuc.edu" <owner-chemistry^server.ccl.net>
To: CCL
Subject: CCL: TCBG Online Workshop on Computational Biophysics, Feb. 22-27, 2007
Message-Id: <-33412-070119163736-12345-cgfmENv67ypODjQzet08IA^server.ccl.net>
X-Original-From: TCBG Online Workshop <workshop+online1[-]ks.uiuc.edu>
Date: Fri, 19 Jan 2007 15:30:43 -0600
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Sent to CCL by: TCBG Online Workshop [workshop+online1- -ks.uiuc.edu]
TCBG Online Workshop on Computational Biophysics

   http://www.ks.uiuc.edu/Training/Workshop/Online/OC1/index.html

    Application Deadline:  February 14, 2007

The Theoretical and Computational Biophysics Group, NIH Resource for 
Macromolecular Modeling and Bioinformatics (www.ks.uiuc.edu) at the 
University of Illinois at Urbana-Champaign (www.uiuc.edu), will organize an

  "Online Workshop on Computational Biophysics"

to be held February 22-27, 2007.  The workshop will explore computer 
simulation of biological and artificial membrane channels.

Modeling and simulation of molecular systems has become an inseparable 
component of modern research. In particular, molecular dynamics 
simulation is increasingly used to investigate the molecular mechanism 
of function and structure-function relationship of a wide range of 
biological macromolecules. The course will present a brief introduction 
to such methodologies, and uses membrane channels as an example of how 
theoretical biophysical methods and computer simulation technology can 
be applied to biological problems. The examples used in the class are 
aquaporin water channels as an example for biologically relevant 
materials, as well as carbon nanotubes as artificial materials. 
Modeling, simulation setup, and analysis of the results will be 
demonstrated along with the lessons learnt from simulation studies of 
these systems. The lectures are accompanied by a hands-on tutorial in 
which the students can set up and run small simulations on their own.

The workshop is designed for graduate students and postdoctoral 
researchers in computational and/or biophysical fields. Participant are 
expected to be familiar with the VMD (www.ks.uiuc.edu/Research/vmd) and 
NAMD (www.ks.uiuc.edu/Research/namd) software used in the workshop*. 
Streaming video of a recorded lecture, tutorial self-study, and phone 
contact with the instructor are used to deliver course content. 
Enrollment is limited to ten participants.

Applications to the workshop are due by February 14, 2007. Selection and 
notification of participants from the application pool will be completed 
by February 16, 2007. Those selected to attend must register by February 
20, 2007. Managing technical requirements of the course (software 
installation, suitable connection for streaming video) is the 
responsibility of participants.

We look forward to receiving your application.

Online Workshop Organizers
E-mail: workshop+online1.^.ks.uiuc.edu

Tutorials on VMD and NAMD  are available here:
http://www.ks.uiuc.edu/Training/Tutorials/


From owner-chemistry@ccl.net Fri Jan 19 20:51:00 2007
From: "miquel torrent mts!A!stark.udg.es" <owner-chemistry~~server.ccl.net>
To: CCL
Subject: CCL:G: polarizability of organometallic Re(I) compounds
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X-Original-From: miquel torrent <mts-$-stark.udg.es>
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Date: Fri, 19 Jan 2007 21:07:13 +0100
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Sent to CCL by: miquel torrent [mts]_[stark.udg.es]

Dear Filipe,

You are checking the proportional relationship between the global 
softness (the inverse of the global hardnesss, hardness=
I-A (using Koopmans' approximation) = Elumo - Ehomo) and the 
polarizability; however you can found in the literature a lot
of works where this empiral relationship between hardness and 
polarizability are not fulfilled; for instance, me and my
collaborators we present a possible explanation about this problem in 
the article J. Phys. Chem. A 2005, 109, 615-621 .

We have started our analysis from the exact expression of the isotropic 
static electronic polarizability derived from perturbation theory
polarizability = summatory over states [ <wave function 0 / dipole 
moment / wave function n>^2 / wn]

and wn = (En-E0)/h, where E0 and En are the energy of the ground and n 
excitated state.
Considering now that the only non negligible excited state in the 
previous equation corresponds to the HOMO to LUMO excitation,
and making the assumption that the energy difference between the ground 
and this excited state equals the HOMO-LUMO gap,
one finds that the static electronic polarizability is proportional to 
the softness. However, this is only true if the excitation HOMO to LUMO
excitation is the dominant contribution.

My suggest is that you can try the polarizability to be proportional to 
the summatory of the summatory including the next HOMO and LUMO
orbitals and probably you will recover the relationship.

I hope that these comments will be useful for you,

Best regards,

               Miquel.

>Sent to CCL by: "Filipe  Duarte" [filipe.duarte[A]dq.fct.unl.pt]
>Hello everyone,
>
>I am using DFT methods and polar=enonly input Gaussian_03 for polarizability calculation of ground-state of a series of organometallic Re(I) compounds
>In the output I get the polarizability and the energies of the orbitals HOMO and LUMO.
>To confirm the variation of the polarizability of a series organometallic Re(I) compounds, I am using the relation between polarizability and 1/DE (LUMO-HOMO). 
>
>polarizability is proportional to 1/deltaE (LUMO-HOMO). 
>
>The results that I got are in disagreement of this relation
>
>polarizability	1/deltaE (LUMO-HOMO)
>31.70	0.3472
>34.64	0.2968
>49.19	0.2829
>
>The results show, that the polarizability increase when 1/E decreases, this is the opposite of the relation between polarizability and 1/E described in the literature.
>What does that mean its not clear to me. 
>To trying understanding these results I performed the some calculations for a small compounds, methanol, ethanol and 1-propanol. The results achieved are in agreement with the relation between polarizability and 1/deltaE. 
>
>I would like to know if is possible/correctly use this method to calculate the polarizability.  
>If you have a suggestion please email me directly.
>
>
>Thanks and warm regards,
>Filipe Duarte>
>
>  
>


-- 
==============================================================
==============================================================

Miquel Torrent Sucarrat
Departament de Química i Institut de Química Computacional
Campus Montilivi (Universitat de Girona)
17071 Girona
Telèfon: +(34). 972.41.83.67
Telèfon mòbil: 690234662
FAX: +(34).972.41.83.56

==============================================================
You met me at a very strange time in my life
                        --  FIGHTING CLUB
==============================================================
 LEARN FROM YESTERDAY,
 LIVE FOR TODAY,
 LOOK TO TOMORROW,
 REST THIS AFTERNOON.
 
           -- SNOOPY
==============================================================
 CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS
                  OR THE BAD THINGS?      
 LINUS --         GOOD THINGS LAST EIGHT SECONDS ..
                  BAD THINGS LAST THREE WEEKS 
 CHARLIE BROWN -- WHAT ABOUT IN BETWEEN?  
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==============================================================
LUCY: DO NOT WORRY, CHARLIE BROWN, WE LEARN MORE
      FROM LOSING THAN WE DO FROM WINNING.
CHARLIE: THEN THAT MAKES ME THE SMARTEST PERSON IN
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==============================================================