From owner-chemistry@ccl.net Fri Dec 21 00:07:00 2007
From: "N Venkataramanan S venkataramananns_+_gmail.com" <owner-chemistry::server.ccl.net>
To: CCL
Subject: CCL:G: Optmizing adduct complex
Message-Id: <-35899-071220234009-12214-2Qergr/O4i9bYJNCuk4H3w::server.ccl.net>
X-Original-From: "N Venkataramanan S" <venkataramananns{:}gmail.com>
Date: Thu, 20 Dec 2007 23:40:05 -0500


Sent to CCL by: "N Venkataramanan S" [venkataramananns],[gmail.com]
Dear CCL users

I am trying to optmize a structure involving a adduct like reactant complex (Fe (OXO) complex + Organic substrate). When i try to optimize the system  with opt keyword the organic substrate keeps on moving from initial distance of 2.5 to 13 amstrong distance without converging(even after 75 opt cycles). When using opt=(TS) the same problem occurs. In liteature, I saw some reports on similar systems that the distance between the oxo and hydrogen of the substrates were about 2 to 2.5. I am using Gaussain G03

(references : J. Phys. Chem. C 2007, 111, 12397-12406, J. Am. Chem. Soc. 2006, 128, 8590-8606)

Please suggest me some method to solve the problem.

With thanks in advance
Sincerely
Venkataramanan


From owner-chemistry@ccl.net Fri Dec 21 05:56:00 2007
From: "Lothar Terfloth lothar.terfloth-.-mol-net.com" <owner-chemistry*|*server.ccl.net>
To: CCL
Subject: CCL: Setting up new (academic) research lab; software purchase questions
Message-Id: <-35900-071221044053-16983-4kBjG/p0FA1nNy/TX2mVSw*|*server.ccl.net>
X-Original-From: Lothar Terfloth <lothar.terfloth^^^mol-net.com>
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Date: Fri, 21 Dec 2007 10:09:51 +0100
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Sent to CCL by: Lothar Terfloth [lothar.terfloth%a%mol-net.com]
Dear Dave,

according to your request we would like to direct your interest
to the following of Molecular Networks' products:

CORINA, 3D structure generation
(www.molecular-networks.com/software/corina)
available as Pipeline Pilot component, interface in MOE, support
of Schroedinger software (via Maestro file format)

CORINA_F, interface version of CORINA to docking program FlexX
(www.molecular-networks.com/software/corina/corina_f.html)

ROTATE, generation of conformational ensembles
(www.molecular-networks.com/software/rotate)

ADRIANA.Code, molecular descriptor calculation package
(www.molecular-networks.com/software/adrianacode)
available as Pipeline Pilot component

isoCYP, prediction of the predominant P450 isoform
(www.molecular-networks.com/software/isocyp)
available as Pipeline Pilot component

SYLVIA, estimation of the ease of synthesis of organic compounds
(www.molecular-networks.com/software/sylvia)
available as Pipeline Pilot component

MN.Tools (MN.2DCOOR, MN.CONVERT, MN.CHECK, MN.TAUTOMER, ...),
toolkit for handling and processing of chemical structure and
reaction information
some are available as Pipeline Pilot component


Evaluation copies of our software (full functionality) can be
downloaded free of charge from our web server at 
www.molecular-networks.com/php/profile.php (please register to
create an account).

The Pipeline Pilot components can also be downloaded free of charge
> from our web server at www.molecular-networks.com/software/scitegic.

Season's Greetings,

	Lothar

-- 
--------------------------------------------------------
  Dr. Lothar Terfloth              Tel. +49-9131-9790623
  Molecular Networks GmbH          Fax: +49-9131-815 669

      Henkestr. 91
      D-91052 Erlangen
      Germany

      email:  Lothar.Terfloth..mol-net.com
      www:    http://www.mol-net.com
--------------------------------------------------------


From owner-chemistry@ccl.net Fri Dec 21 08:59:00 2007
From: "Devis Di Tommaso uccaddi~~ucl.ac.uk" <owner-chemistry#%#server.ccl.net>
To: CCL
Subject: CCL:G: Optmizing adduct complex
Message-Id: <-35901-071221050713-18458-TB9V2vmzotPa2UZSNkMVPA#%#server.ccl.net>
X-Original-From: Devis Di Tommaso <uccaddi * ucl.ac.uk>
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Sent to CCL by: Devis Di Tommaso [uccaddi]-[ucl.ac.uk]
What method are you using? If it is BLYP I have encountered the same problem
using G03 in the case of [Ru(diphosphine)(diamine) + ketone] systems.

Devis

Quoting "N Venkataramanan S venkataramananns_+_gmail.com"
<owner-chemistry%a%ccl.net>:

>
> Sent to CCL by: "N Venkataramanan S" [venkataramananns],[gmail.com]
> Dear CCL users
>
> I am trying to optmize a structure involving a adduct like reactant 
> complex (Fe (OXO) complex + Organic substrate). When i try to 
> optimize the system  with opt keyword the organic substrate keeps on 
> moving from initial distance of 2.5 to 13 amstrong distance without 
> converging(even after 75 opt cycles). When using opt=(TS) the same 
> problem occurs. In liteature, I saw some reports on similar systems 
> that the distance between the oxo and hydrogen of the substrates were 
> about 2 to 2.5. I am using Gaussain G03
>
> (references : J. Phys. Chem. C 2007, 111, 12397-12406, J. Am. Chem. 
> Soc. 2006, 128, 8590-8606)
>
> Please suggest me some method to solve the problem.
>
> With thanks in advance
> Sincerely
> Venkataramanan>
>
>



Devis Di Tommaso
Department of Chemistry
Christopher Ingold Laboratories
University College of London
20 Gordon Street
London WC1H 0AJ
United Kingdom
Phone: +44 (0)20 76 79 74 65
Internal: Phone 2 74 65


From owner-chemistry@ccl.net Fri Dec 21 09:34:00 2007
From: "Wei WANG wangwei(0)ciac.jl.cn" <owner-chemistry()server.ccl.net>
To: CCL
Subject: CCL:G: what program can calculate the electrical properties of polymers
Message-Id: <-35902-071220035020-463-bjC6uj7NpIFy8q5EzADyIw()server.ccl.net>
X-Original-From: "Wei  WANG" <wangwei##ciac.jl.cn>
Date: Thu, 20 Dec 2007 03:50:16 -0500


Sent to CCL by: "Wei  WANG" [wangwei[a]ciac.jl.cn]

Dear CCLers,

Could you please advice me what program can calculate the electrical properties of polymers, especially the high polymers? The electrical properties of polymers refers to the behavior and the various physical phenomena of polymers under the externally applied electric field, such as polarizations, dielectric constants, dielectric losses, dielectric breakdowns, dielectric strengths, electrostatic phenomena, conductivities. We have been doing experiments mainly on the high polymers films, and at present we are trying to do some calculations. Could you please tell me what program can calculate one or some of the electrical properties of polymers? Whether the Gaussian 03 program can calculate the polymers' electrical properties or not? 
 
Best regards,

Wei WANG


From owner-chemistry@ccl.net Fri Dec 21 10:09:01 2007
From: "prasanna anand datar d_pras_anna()rediffmail.com" <owner-chemistry===server.ccl.net>
To: CCL
Subject: CCL: Setting up new (academic) research lab; software purchase questions
Message-Id: <-35903-071221043202-16374-VHmze8aBiSsdZ5Ikq6lgrg===server.ccl.net>
X-Original-From: "prasanna anand datar" <d_pras_anna(a)rediffmail.com>
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Sent to CCL by: "prasanna anand datar" [d_pras_anna]=[rediffmail.com]
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 =A0Hi,=0AEvery software has a plus point. You can take demos and evaluate.=
=0AAlso look at the publications made for comparison of methods used. Accur=
acy be a priority over cost.=0ABest wishes,=0AScientist, =0AIndia=0A91-9823=
161187=0A=0A=0AOn Wed, 19 Dec 2007 Dave.ccl_list~~giantscience.com wrote :=
=0A>=0A>Sent to CCL by: "Dave  ." [ccl_list,,giantscience.com]=0A>I'm in th=
e process of setting up a new modeling research lab at MIT (academic lab). =
I'm trying to put together a budget for modeling software we'll want to pur=
chase for the coming year. We will be part of a drug design effort, so we'l=
l be doing the standard stuff associated with such an effort (visualization=
 of ligands and proteins, docking, scoring [binding, ADME], etc.) We expect=
 to have a lot of compounds/data flowing through via library screening.=0A=
=0A=0A
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<P>=0A&nbsp; Hi,<BR>=0AEvery software has a plus point. You can take demos =
and evaluate.<BR>=0AAlso look at the publications made for comparison of me=
thods used. Accuracy be a priority over cost.<BR>=0ABest wishes,<BR>=0AScie=
ntist, <BR>=0AIndia<BR>=0A91-9823161187<BR>=0A<BR>=0A<BR>=0AOn Wed, 19 Dec =
2007 Dave.ccl_list~~giantscience.com wrote :<BR>=0A&gt;<BR>=0A&gt;Sent to C=
CL by: &quot;Dave&nbsp; .&quot; [ccl_list,,giantscience.com]<BR>=0A&gt;I'm =
in the process of setting up a new modeling research lab at MIT (academic l=
ab). I'm trying to put together a budget for modeling software we'll want t=
o purchase for the coming year. We will be part of a drug design effort, so=
 we'll be doing the standard stuff associated with such an effort (visualiz=
ation of ligands and proteins, docking, scoring [binding, ADME], etc.) We e=
xpect to have a lot of compounds/data flowing through via library screening=
.<BR>=0A=0A</P>=0A=0A=0A<br><br>=0A<Table border=3D0 Width=3D644 Height=3D5=
7 cellspacing=3D0 cellpadding=3D0 style=3D'font-family:Verdana;font-size:11=
px;line-height:15px;'><TR><td><a href=3D'http://adworks.rediff.com/cgi-bin/=
AdWorks/click.cgi/www.rediff.com/signature-home.htm/1050715198..Middle5/2016=
579_2009445/2018064/1?PARTNER=3D3&OAS_QUERY=3Dnull target=3Dnew '><img src =
=3Dhttp://imadworks.rediff.com/cgi-bin/AdWorks/adimage.cgi/2016579_2009445/=
creative_2018064.gif  alt=3D'Simply Marry'  border=3D0></a></td></TR></Tabl=
e>
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From owner-chemistry@ccl.net Fri Dec 21 10:44:00 2007
From: "prasanna anand datar d_pras_anna+/-rediffmail.com" <owner-chemistry-x-server.ccl.net>
To: CCL
Subject: CCL: Setting up new (academic) research lab; software purchase questions
Message-Id: <-35904-071221044305-17129-OGxx4Xkhwe3OfkUx/5rkeQ-x-server.ccl.net>
X-Original-From: "prasanna anand datar" <d_pras_anna()rediffmail.com>
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Sent to CCL by: "prasanna anand datar" [d_pras_anna/./rediffmail.com]
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 =A0=0AHi Dave,=0AYou can read the publications of comparison of methods as=
sociated with softwares. e.g. docking methods/tools are compared with some =
datasets.=0ABest wishes,=0APrasanna=0A91-9823161187=0AIndia=0A=0AOn Wed, 19=
 Dec 2007 Dave.ccl_list~~giantscience.com wrote :=0A>=0A>Sent to CCL by: "D=
ave  ." [ccl_list,,giantscience.com]=0A>I'm in the process of setting up a =
new modeling research lab at MIT (academic lab). I'm trying to put together=
 a budget for modeling software we'll want to purchase for the coming year.=
 We will be part of a drug design effort, so we'll be doing the standard st=
uff associated with such an effort (visualization of ligands and proteins, =
docking, scoring [binding, ADME], etc.) We expect to have a lot of compound=
s/data flowing through via library screening.=0A>=0A>The software we alread=
y have access to (free to us) includes the MOE package, Pipeline Pilot, and=
 the complete CambridgeSoft suite.=0A>=0A>The question is: What software sh=
ould I budget purchasing? I was considering, in particular, the Schrodinger=
 stuff. The quote I got was $11,500/year for a single license for their sui=
te, or $5000/year for 20 "tokens", that will allow me to run run 3-4 of the=
ir programs simultaneously. Any suggestions/comments on this pricing and wh=
ich option is preferable?=0A>=0A>I'd like to bring in Insight, because that=
's the program I've used for visualization for a long time, but I've heard =
that Accelrys' pricing is not too academic friendly.=0A>=0A>Alternatively, =
I can bring in the academic (nearly) freeware: Amber, Dock, Modeler, PyMol,=
 etc. Of course, then you don't get the nice(r) integration of stuff like S=
chrodinger.=0A>=0A>I'm open to hearing alternatives, yes/nos, etc. We can d=
efinitely put money in the budget for modeling software. I just don't want =
to toss money into the street unnecessarily.=0A>=0A>=0A>=0A>-=3D This is au=
tomatically added to each message by the mailing script =3D-=0A>To recover =
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TRY ~~ ccl.net or use:=0A>       http://www.ccl.net/cgi-bin/ccl/send_ccl_messa=
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<P>=0A&nbsp; <BR>=0AHi Dave,<BR>=0AYou can read the publications of compari=
son of methods associated with softwares. e.g. docking methods/tools are co=
mpared with some datasets.<BR>=0ABest wishes,<BR>=0APrasanna<BR>=0A91-98231=
61187<BR>=0AIndia<BR>=0A<BR>=0AOn Wed, 19 Dec 2007 Dave.ccl_list~~giantscie=
nce.com wrote :<BR>=0A&gt;<BR>=0A&gt;Sent to CCL by: &quot;Dave&nbsp; .&quo=
t; [ccl_list,,giantscience.com]<BR>=0A&gt;I'm in the process of setting up =
a new modeling research lab at MIT (academic lab). I'm trying to put togeth=
er a budget for modeling software we'll want to purchase for the coming yea=
r. We will be part of a drug design effort, so we'll be doing the standard =
stuff associated with such an effort (visualization of ligands and proteins=
, docking, scoring [binding, ADME], etc.) We expect to have a lot of compou=
nds/data flowing through via library screening.<BR>=0A&gt;<BR>=0A&gt;The so=
ftware we already have access to (free to us) includes the MOE package, Pip=
eline Pilot, and the complete CambridgeSoft suite.<BR>=0A&gt;<BR>=0A&gt;The=
 question is: What software should I budget purchasing? I was considering, =
in particular, the Schrodinger stuff. The quote I got was $11,500/year for =
a single license for their suite, or $5000/year for 20 &quot;tokens&quot;, =
that will allow me to run run 3-4 of their programs simultaneously. Any sug=
gestions/comments on this pricing and which option is preferable?<BR>=0A&gt=
;<BR>=0A&gt;I'd like to bring in Insight, because that's the program I've u=
sed for visualization for a long time, but I've heard that Accelrys' pricin=
g is not too academic friendly.<BR>=0A&gt;<BR>=0A&gt;Alternatively, I can b=
ring in the academic (nearly) freeware: Amber, Dock, Modeler, PyMol, etc. O=
f course, then you don't get the nice(r) integration of stuff like Schrodin=
ger.<BR>=0A&gt;<BR>=0A&gt;I'm open to hearing alternatives, yes/nos, etc. W=
e can definitely put money in the budget for modeling software. I just don'=
t want to toss money into the street unnecessarily.<BR>=0A&gt;<BR>=0A&gt;<B=
R>=0A&gt;<BR>=0A&gt;-=3D This is automatically added to each message by the=
 mailing script =3D-<BR>=0A&gt;To recover the email address of the author o=
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ons/<BR>=0A&gt;<BR>=0A&gt;<BR>=0A=0A</P>=0A=0A=0A<br><br>=0A<Table border=
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htm/1050715198 ~~ Middle5/1963542_1956431/1963047/1?PARTNER=3D3&OAS_QUERY=3Dnu=
ll target=3Dnew '><img src =3Dhttp://imadworks.rediff.com/cgi-bin/AdWorks/a=
dimage.cgi/1963542_1956431/creative_1963047.gif  alt=3D'Jeevansathi'  borde=
r=3D0></a></td></TR></Table>
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From owner-chemistry@ccl.net Fri Dec 21 11:18:00 2007
From: "errol lewars elewars#%#trentu.ca" <owner-chemistry|a|server.ccl.net>
To: CCL
Subject: CCL:G: Computational Chemistry TS allene propyne
Message-Id: <-35905-071220194219-1584-nahKVnt8BIuUngbHtCQGCQ|a|server.ccl.net>
X-Original-From: errol lewars <elewars*o*trentu.ca>
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Sent to CCL by: errol lewars [elewars-.-trentu.ca]

2007 Dec 20

Hello,

Here are the Cartesians for the allene propyne TS, at the HF/6-31G* 
level. As input for correlated levels they will probably work.
I got this by simply building an input structure which looked right to 
me; I find this appraoch to almost always work.

With Gaussian you could try this command line:
#  B3LYP/6-31G*  Opt(TS, MNDOFC, NoEigenTest, MaxCycle=99)

You might wish to compare the results with and without  MNDOFC
(I have never lknow a Gaussian TS job to work without NoEigenTest).


E Lewars

Cartesians:

1  -1.817386006  -0.196383646   0.332416000

 6  -0.931832532   0.044156994  -0.222419394

 1  -0.203844568  -0.923563844  -0.033504782

 6  -0.242236518   1.171221960  -0.409146344

 6   0.719529265   0.117193774   0.026131626

 1   1.174478369   0.220367024   0.999479775

 1   1.301291989  -0.432992263  -0.692956882


=======================
nand kishor gour gour_nand_+_rediffmail.com wrote:

>Sent to CCL by: "nand kishor gour" [gour_nand[A]rediffmail.com]
>i m finding transtion state in the isomerization reaction between allene to propyne using QST2 methods but every time link is died. i m doing caculation using HF/6-31g(d)and additional keywords opt=noeigentest.
>
>                                     Nand Kishor Gour
>                                     gour_nand|-|rediffmail.com>
>
>  
>


From owner-chemistry@ccl.net Fri Dec 21 12:02:01 2007
From: "Wendy Anne Warr wendy#%#warr.com" <owner-chemistry::server.ccl.net>
To: CCL
Subject: CCL: Workflow and Pipelining in Cheminformatics
Message-Id: <-35906-071221105917-19347-JzBuRS5Ru5KE5tbV9MHSfQ::server.ccl.net>
X-Original-From: "Wendy Anne Warr" <wendy!A!warr.com>
Date: Fri, 21 Dec 2007 10:59:02 -0500


Sent to CCL by: "Wendy Anne Warr" [wendy]|[warr.com]
Workflow and Pipelining in Cheminformatics

http://www.qsarworld.com/qsar-workflow1.php (Open Access)

Wendy

 

Dr. Wendy A. Warr
Wendy Warr & Associates
6 Berwick Court, Holmes Chapel
Cheshire, CW4 7HZ, England
Tel./fax +44 (0)1477 533837
wendy=-=warr.com http://www.warr.com


From owner-chemistry@ccl.net Fri Dec 21 14:18:00 2007
From: "Ramon Crehuet rcsqtc^iiqab.csic.es" <owner-chemistry^-^server.ccl.net>
To: CCL
Subject: CCL:G: Time dependent properties
Message-Id: <-35907-071221113324-22448-OSczvPHDGoWQxzbJIcczFg^-^server.ccl.net>
X-Original-From: Ramon Crehuet <rcsqtc]|[iiqab.csic.es>
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Sent to CCL by: Ramon Crehuet [rcsqtc(_)iiqab.csic.es]
Dear CCLers,
I was helping a colegue in the interpretation of an absorption spectra. 
I used TD-DFT for the singlet states. Now she asked me to consider a 
low-lying triplet. I checked and saw that Gaussian can do triplets and 
singlets with the option 50-50. If I am not wrong, this singlet-triplet 
transitions are only allowed by the spin-orbit coupling, therefore a 
'normal' calculation will always give a null oscillator strength. Am I 
right about that? What would then be the easyiest way to proceed from here?
Thanks in advance,
Ramon


From owner-chemistry@ccl.net Fri Dec 21 20:09:00 2007
From: "Joe Leonard jleonard42^-^gmail.com" <owner-chemistry * server.ccl.net>
To: CCL
Subject: CCL: Grid file formats
Message-Id: <-35908-071221200355-17438-JuWsSwwGTelpOfev7pSqNg * server.ccl.net>
X-Original-From: Joe Leonard <jleonard42*o*gmail.com>
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Date: Fri, 21 Dec 2007 19:08:19 -0500
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Sent to CCL by: Joe Leonard [jleonard42[]gmail.com]

--Apple-Mail-1-931567081
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Folks, are there simple, standard file formats for storing/ 
transmitting rectilinear gridded data (i.e. something that can be  
isosurfaced)?  I'm familiar with a few Xray formats, but I'd rather  
use something simpler.  I'd also like to use things other programs  
can read rather than thinking up yet another format - one for binary  
data and one for ascii.  Something to hold the tic marks and data...

Pointers welcome!  Thanks in advance!

Joe Leonard
jleonard42(-)gmail.com

--
I remember one Christmas morning
   A winters light and a distant choir
     And the peal of a bell and that Christmas Tree smell
       And their eyes full of tinsel and fire

-- Greg Lake




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<html><body style=3D"word-wrap: break-word; -webkit-nbsp-mode: space; =
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Folks, are there simple, standard file formats for storing/transmitting =
rectilinear gridded data (i.e. something that can be isosurfaced)? =A0I'm =
familiar with a few Xray formats, but I'd rather use something simpler. =
=A0I'd also like to use things other programs can read rather than =
thinking up yet another format - one for binary data and one for ascii. =
=A0Something to hold the tic marks and data...<div><br =
class=3D"webkit-block-placeholder"></div><div>Pointers welcome! =A0Thanks =
in advance!</div><div><br =
class=3D"webkit-block-placeholder"></div><div>Joe Leonard</div><div><a =
href=3D"mailto:jleonard42(-)gmail.com">jleonard42(-)gmail.com</a><br><br><div>=
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"><div>--</div><div><div>I remember one Christmas morning</div><div>=A0=A0=
A winters light and a distant choir</div><div>=A0=A0 =A0And the peal of =
a bell and that Christmas Tree smell</div><div>=A0=A0 =A0 =A0And their =
eyes full of tinsel and fire</div><div><br =
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></span></span></span></span></span></span><br =
class=3D"Apple-interchange-newline"> </div><br></div></body></html>=

--Apple-Mail-1-931567081--


From owner-chemistry@ccl.net Fri Dec 21 23:20:00 2007
From: "Brian Salter-Duke brian.james.duke(~)gmail.com" <owner-chemistry[a]server.ccl.net>
To: CCL
Subject: CCL:G: "Low frequencies" in Gaussian Freq Jobs
Message-Id: <-35909-071221220336-27759-N2QJP4rB7JaarXNxntqBug[a]server.ccl.net>
X-Original-From: "Brian Salter-Duke" <brian.james.duke~!~gmail.com>
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Date: Sat, 22 Dec 2007 13:00:36 +1100
MIME-Version: 1.0


Sent to CCL by: "Brian Salter-Duke" [brian.james.duke::gmail.com]
The frequencies for translational motion are generally small. Those
for rotational motion can be large for two reasons:-

1. For all methods they will not be close to zero if the geometry is
not at a stationary point. If in doubt about their values repeat
optimization with opt=tight in Gaussian.
2. In DFT in Gaussian they can be non-zero, particularly for heavy
atoms (1st transition row and heavier) because the way the grid is set
up means the calculation is not rotationally invariant. You can try a
bigger grid but this lowers the largest rotational frequency only
slowly and the disk and memory use increases fast. You probably should
use a grid larger than default for transition metals but the largest
rotational frequency will still not be really satisfactory

It is general considered that the "zero" frequencies should be in the
range -10 to +10, but some people insist on even closer to zero such
as in the -5 to +5 range. The sign is not important.

Of course the big problem is that a large negative rotational
frequency confuses seeing whether there is an imaginary frequency and
hence not at local minimum.

Hope this helps, Brian.

On Dec 19, 2007 10:40 PM, Andrea Ciccioli
andrea.ciccioli+*+uniroma1.it <owner-chemistry^ccl.net> wrote:
>
> Sent to CCL by: "Andrea  Ciccioli" [andrea.ciccioli_-_uniroma1.it]
> Dear friends,
>
> it is commonly asserted in textbooks and software manuals that the obvious test to recognize minima in PES among stationary points is that the vibrational frequencies have to be real.
> However, I wonder if besides this criterium one should also check carefully the values of the frequencies reported as "Low frequencies" in Gaussian outputs (just before the list of Harmonic frequencies). These are the "frequencies" actually corresponding to translations and rotations, and they should be ideally equal to zero, and indeed in many cases they are very low. However, it happens not seldom to me, e.g. for triatomic species containing heavy elements such as transition metals, to obtain outputs where, although the harmonic vibrational frequencies are all real (positive numbers in the Gaussian output), ie the structure should be a minimum, nevertheless one or two "Low Frequencies" are not that low. Furthermore, they are in general both positive and negative. For example, low frequencies as high as  +/- 10 to 40 cm-1 are obtained. Moreover, these values are apparently larger for analytic second-derivative frequency calculations than for numerical calculations (I use DF!
>  T methods).
> As far as you know, these relatively high values of the "Low Frequencies" can indicate that the calculated structure is not a true minimum, in spite of having real harmonic frequencies ? What could be a reasonable criterium to consider the "Low frequencies" small enough to be sure that the stationary point is a true minimum ?
> Has anyone some suggestions/indications to give me ?
> Thanks to all, and season's greetings.
> Andrea Ciccioli
> University of Rome (ITALY)
> Sapienza>
>
>



-- 
Brian Salter-Duke (aka Brian Duke)
Brian.James.Duke^gmail.com