From owner-chemistry@ccl.net Wed Aug 15 05:07:00 2012
From: "Ulrike Salzner salzner*gmail.com" <owner-chemistry ~ server.ccl.net>
To: CCL
Subject: CCL:G: EELS spectrum with Gaussian 09: Possibility
Message-Id: <-47369-120815050555-11614-4uPjc7eEDbVpXaqBgAn7tw ~ server.ccl.net>
X-Original-From: Ulrike Salzner <salzner-$-gmail.com>
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Date: Wed, 15 Aug 2012 12:05:48 +0300
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Sent to CCL by: Ulrike Salzner [salzner.:.gmail.com]
Dear Krishna,
I have simulated photoelectron spectra with TDDFT using Gaussian. I
think EELS would be similar. The selection rules for UV absorption are
not equal to the cross sections relevant for electron removal. I
picked the states "by hand". The agreement with agreement with
experiment is very good (J. Phys. Chem. A, 2010, 114, 10997). I think
there is no automatic way of doing it.
Regards,
Ulrike

On Tue, Aug 14, 2012 at 5:25 PM, krishnamohan%x%iist.ac.in
<owner-chemistry^ccl.net> wrote:
> Dear CCL list,
>
>
>
> I tried G09 to simulate EELS spectra (in the low-loss region of 0-50 eV) of
> aromatic compounds (The difference between EELS and UV/Vis. is that, EELS
> consider electronic transitions from the ‘inner electrons’ to the unoccupied
> states, More details is at:
> http://www.eelsmodel.ua.ac.be/files/documentation/thesis.pdf)
>
>
>
> In my study I use the following keywords for the benzene (within the D6H6
> geometry):
>
>
>
>             #P B3LYP/6-31G(d',p') TD(50-50,NStates=900) Pop=Full gfinput
>
>
>
> And it neatly produces the well known UV-Vis spectrum for the Benzene but
> NOT the continuous EELS spectrum. Actually, I got many non-zero peaks (from
> 10 to 35 eV), but it is not worth to make a continuous/convoluted EELS
> spectrum.
>
>
>
> If we assume that EELS spectra obey the selection rule (for oscillator
> strength): < initialState | dipoleMoment | finalState > =/= 0, as well as,
>
> only the, gerade < ---- > ungerade transition is allowed, G09 MUST reproduce
> the EELS spectrum as well. But it is not observed.
>
>
>
> Is any error in my input?
>
> Does any one know about the capability of G09 to simulate EELS spectrum? In
> other words, can we only do the normal UV/Vis spectrum (TD-DFT -)
> calculation with G09 and nothing beyond?
>
>
>
> Thanks in advance,
>
>
>
> Krishna Mohan G P



-- 
Assoc. Prof. Ulrike Salzner
Department of Chemistry
Bilkent University
06800 Bilkent, Ankara


From owner-chemistry@ccl.net Wed Aug 15 11:28:00 2012
From: "David Gallagher gallagher.da:_:gmail.com" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL: ACS Workshop, Next Generation Molecular Modeling & QSAR (followup)
Message-Id: <-47370-120815101846-2300-okD5Yr3S8UJDuB29pcPWNQ++server.ccl.net>
X-Original-From: David Gallagher <gallagher.da-#-gmail.com>
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Sent to CCL by: David Gallagher [gallagher.da__gmail.com]
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Preliminary information on caddle and SAR-caddle is now available
at http://cacheresearch.com/cepos.html#cad

*----------------------------------------------------------------------------------------------------
**ACS Workshop:**  Next Generation Molecular Modeling & QSAR**
Presenters: *Prof. Tim Clark & Prof & Prof. Jürgen Brickmann*
Venue: *Room 104A, Pennsylvania Convention Center*
*                               (ACS meeting, Philadelphia, PA, USA)*
Time: *6pm - 8pm, Tuesday 21st August 2012*

Background and introduction:
*Professor Tim Clark will start by providing an introduction to two 
next-generation molecular modeling tools. "SAR-caddle" is a web-based 
tool for building & applying robust QSAR/QSPR models with applicability 
domain analysis & 3D visualization, and "caddle" is a web-based 
molecular modeling system with advanced flexible workflows and 
protocols, and interactive 3D-visualization.  These new tools require 
only a suitable browser on a desktop computer, laptop, tablet or smart 
phone (no local installation).*

Hand-on training session:
*This will be followed by a hands-on training session with SAR-caddle & 
caddle, so please bring your own  laptop or tablet.  No software 
installation is necessary as the tools are all web-based.

*Registration:*  The workshop is free but seats are limited so please 
preregister by Email toWorkshop(0)CACheResearch.com 
<mailto:workshop(0)cacheresearch.com?subject=ACS%20Workshop%20Registration,%20Next%20Generation%20Molecular%20Modeling%20and%20QSAR&body=Please%20include%20name,%20affiliation%20and%20location:>, 
and include name, affiliation, and location.

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<html>
  <head>
    <meta http-equiv="content-type" content="text/html;
      charset=ISO-8859-1">
  </head>
  <body bgcolor="#FFFFFF" text="#000000">
    <font style="color: rgb(0, 0, 0); font-style: normal; font-variant:
      normal; font-weight: normal; letter-spacing: normal; line-height:
      normal; orphans: 2; text-align: -webkit-left; text-indent: 0px;
      text-transform: none; white-space: normal; widows: 2;
      word-spacing: 0px; -webkit-text-size-adjust: auto;
      -webkit-text-stroke-width: 0px; background-color: rgb(255, 255,
      255); font-size: 13px; " color="#000000" face="Arial">Preliminary
      information on caddle and SAR-caddle is now available <br>
      at </font><a href="http://cacheresearch.com/cepos.html#cad">http://cacheresearch.com/cepos.html#cad</a>
    <br>
    <br>
    <font style="color: rgb(0, 0, 0); font-style: normal; font-variant:
      normal; font-weight: normal; letter-spacing: normal; line-height:
      normal; orphans: 2; text-align: -webkit-left; text-indent: 0px;
      text-transform: none; white-space: normal; widows: 2;
      word-spacing: 0px; -webkit-text-size-adjust: auto;
      -webkit-text-stroke-width: 0px; background-color: rgb(255, 255,
      255); font-size: 13px; " color="#000000" face="Arial"><b>----------------------------------------------------------------------------------------------------<br>
      </b></font><font style="color: rgb(0, 0, 0); font-style: normal;
      font-variant: normal; font-weight: normal; letter-spacing: normal;
      line-height: normal; orphans: 2; text-align: -webkit-left;
      text-indent: 0px; text-transform: none; white-space: normal;
      widows: 2; word-spacing: 0px; -webkit-text-size-adjust: auto;
      -webkit-text-stroke-width: 0px; background-color: rgb(255, 255,
      255); font-size: 13px; " color="#000000" face="Arial"><b>ACS
        Workshop:</b></font><font style="font-style: normal;
      font-variant: normal; font-weight: normal; letter-spacing: normal;
      line-height: normal; orphans: 2; text-align: -webkit-left;
      text-indent: 0px; text-transform: none; white-space: normal;
      widows: 2; word-spacing: 0px; -webkit-text-size-adjust: auto;
      -webkit-text-stroke-width: 0px; background-color: rgb(255, 255,
      255); font-size: 13px; " color="#0000A0" face="Arial"><b>&nbsp; Next
        Generation Molecular Modeling &amp; QSAR</b></font><font
      style="color: rgb(0, 0, 0); font-style: normal; font-variant:
      normal; font-weight: normal; letter-spacing: normal; line-height:
      normal; orphans: 2; text-align: -webkit-left; text-indent: 0px;
      text-transform: none; white-space: normal; widows: 2;
      word-spacing: 0px; -webkit-text-size-adjust: auto;
      -webkit-text-stroke-width: 0px; background-color: rgb(255, 255,
      255); font-size: 13px; " color="#000000" face="Arial"><b><br>
        Presenters:&nbsp;&nbsp; &nbsp;&nbsp; &nbsp;&nbsp;<span class="Apple-converted-space">&nbsp;</span></b>Prof.

      Tim Clark &amp; Prof &amp; Prof. J&uuml;rgen Brickmann<b><br>
        Venue:&nbsp;&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;&nbsp;&nbsp;<span class="Apple-converted-space">&nbsp;</span></b>Room

      104A, Pennsylvania Convention Center<b><br>
      </b>&nbsp;&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;&nbsp;&nbsp; (ACS meeting, Philadelphia, PA,
      USA)<b><br>
        Time:&nbsp;&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;&nbsp; &nbsp;&nbsp;<span class="Apple-converted-space">&nbsp;</span></b>6pm

      - 8pm, Tuesday 21st August 2012<b><br>
        <br>
        Background and introduction:&nbsp;<span class="Apple-converted-space">&nbsp;</span><br>
      </b>Professor Tim Clark will start by providing an introduction to
      two next-generation molecular modeling tools. "SAR-caddle" is a
      web-based tool for building &amp; applying robust QSAR/QSPR models
      with applicability domain analysis &amp; 3D visualization, and
      "caddle" is a web-based molecular modeling system with advanced
      flexible workflows and protocols, and interactive
      3D-visualization.&nbsp; These new tools require only a suitable browser
      on a desktop computer, laptop, tablet or smart phone (no local
      installation).<b><br>
        <br>
        Hand-on training session:&nbsp;<span class="Apple-converted-space">&nbsp;</span><br>
      </b>This will be followed by a hands-on training session with
      SAR-caddle &amp; caddle, so please bring your own&nbsp; laptop or
      tablet.&nbsp; No software installation is necessary as the tools are
      all web-based.<br>
      <br>
      <b>Registration:</b>&nbsp; The workshop is free but seats are limited
      so please preregister by Email to<span
        class="Apple-converted-space">&nbsp;</span><a
href="mailto:workshop(0)cacheresearch.com?subject=ACS%20Workshop%20Registration,%20Next%20Generation%20Molecular%20Modeling%20and%20QSAR&amp;body=Please%20include%20name,%20affiliation%20and%20location:">Workshop(0)CACheResearch.com</a>,
      and include name, affiliation, and location.</font>
  </body>
</html>

--------------040709080508040904040500--


From owner-chemistry@ccl.net Wed Aug 15 16:38:00 2012
From: "Wendy Anne Warr wendy],[warr.com" <owner-chemistry#server.ccl.net>
To: CCL
Subject: CCL: ACS Meeting Report
Message-Id: <-47371-120815134201-14137-4rueGL44kDMmBcaj4lb2XA#server.ccl.net>
X-Original-From: "Wendy Anne Warr" <wendy:_:warr.com>
Date: Wed, 15 Aug 2012 13:41:59 -0400


Sent to CCL by: "Wendy Anne Warr" [wendy/a\warr.com]
CHEMICAL INFORMATION AND COMPUTATION 2012 NUMBER ONE. 243rd ACS NATIONAL MEETING AND EXPOSITION, SAN DIEGO, CA, MARCH 25-29, 2012

Our 39th ACS report is going to press. Contents list and order forms at http://www.warr.com. 
This report has transcripts of 30 papers with colour graphics:
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	o QSARome of GPCRs 
 beyond small molecules; pushing the envelope for chemical structure representation
	o PubChem advances
	o proteins, nucleic acids
	o Markush structure search
	o non-specific structures, etc.
 recent advances in reaction searching
	o reaction databases and novel tools
	o multi-step, branched, convergent or linear reactions and associated data
	o ELNs and in-house databases
	o searching for compounds not yet existing
	o automated extraction of reactions from the patent literature
	o retrosynthesis and stereoselectivity
 InChI symposium

plus six months' worth of news from 70 companies.

Wendy

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