From owner-chemistry@ccl.net Fri Oct  9 03:12:01 2009
From: "Silvio a Beccara s.abeccara:+:gmail.com" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL:G: Third derivative of energy in Gaussian
Message-Id: <-40445-091009030207-17903-3FvgNqjGV8kYCqwSpvU7Tg++server.ccl.net>
X-Original-From: Silvio a Beccara <s.abeccara^_^gmail.com>
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Date: Fri, 9 Oct 2009 09:01:42 +0200
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Sent to CCL by: Silvio a Beccara [s.abeccara_+_gmail.com]
Dear Denis, dear Cory, 

thank you for your suggestions. Do you also know which keywords I should in 
order to have Gaussian print the derivatives, besides using them to calculate 
harmonic and anharmonic terms?

Silvio


From owner-chemistry@ccl.net Fri Oct  9 11:03:01 2009
From: "T-Tsuru*coral t-tsuru*coral.dti.ne.jp" <owner-chemistry+/-server.ccl.net>
To: CCL
Subject: CCL: Announcement: A new PDB viewer on PSP
Message-Id: <-40446-091009110044-9729-gMJ4SwB2nBbgmQXD9fisEQ+/-server.ccl.net>
X-Original-From: "T-Tsuru]^[coral" <t-tsuru]^[coral.dti.ne.jp>
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Date: Fri, 9 Oct 2009 23:26:29 +0900
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Sent to CCL by: "T-Tsuru _ coral" [t-tsuru _ coral.dti.ne.jp]

Hello, CCLers.

I'm glad to announce a new molecular viewer "BunsiView onPSP_B01" which runs on PSP
(SONY PlayStationPortable.) 
"BunsiView onPSP_B01" is a free swf written in Flash ActionScript, for extracting of PDB
data and presenting a molecular structure as a graphical-3D view. Present version can deal 
with PDB file only, but you can use it anywhere.

[ Brief Intruction ]
Unzip "bv.zip"  --> Copy "bv" folder to the top directory of PSP  ( --> G:\bv ) 
--> Open the swf "psp_bv.swf" (file:/bv/psp_bv.swf)  by the browser.
Press following 4 buttons in sequence: "Open", "Values",  "Set" and "Close This."
--> You will see Glycine structure as the sample.

If you want to know more precisely or try this new viewer, please visit following homepage.
There are seven JPGs which show what is going on this swf.
http://www.venus.dti.ne.jp/~telkuni/mol-tech/PSP/BunsiView/


Regards,
----------------------------------------------------
      Telkuni Tsuru


From owner-chemistry@ccl.net Fri Oct  9 12:23:00 2009
From: "matthew tassell mtassell|gmail.com" <owner-chemistry(!)server.ccl.net>
To: CCL
Subject: CCL:G: g functions in l9999
Message-Id: <-40447-091009121812-8584-Fbx80C5mJa6X5Wl7w61t4Q(!)server.ccl.net>
X-Original-From: "matthew   tassell" <mtassell]*[gmail.com>
Date: Fri, 9 Oct 2009 12:18:09 -0400


Sent to CCL by: "matthew   tassell" [mtassell a gmail.com]
Dear CCL

I am trying to produce a .wfn file in G09 but when ever i run the calculation (single point) using G polarization functions on a metal atom the file is written but only contains the molecular coordinates. An error message is shown at the bottom of the log file 

IPrim.ne.NPrim in ShlToP.
 Error termination via Lnk1e in /usr/local/Chem-Apps/g09_a02/g09/l9999.exe at Fri Oct  9 13:16:48 2009.

When i look on the Gaussian web site it states that link 9999 Finalizes calculation and output. The calculation is successful up till this point, scf etc. I all so noticed the lowest energy eigenvalue is not defined 

 The electronic state is 1-A1G.
 Alpha  occ. eigenvalues --**********-438.65652-385.51865-385.51865-385.51865
 Alpha  occ. eigenvalues -- -101.05104 -85.17542 -85.17542 -85.17542 -66.14007

If i remove the g functions from the basis set the calculations works as it should.

If anybody has any experience of this problem i would be very grateful

yours

Matt


From owner-chemistry@ccl.net Fri Oct  9 18:45:01 2009
From: "Jing Kong jkong:_:q-chem.com" <owner-chemistry- -server.ccl.net>
To: CCL
Subject: CCL: Workshops on electronic structure calculations
Message-Id: <-40448-091009165422-24726-r6000VgAEz+2AFqTn6jIpg- -server.ccl.net>
X-Original-From: "Jing Kong" <jkong^q-chem.com>
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Date: Fri, 9 Oct 2009 15:48:35 -0400
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Sent to CCL by: "Jing Kong" [jkong||q-chem.com]
This is a multi-part message in MIME format.

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Dear colleague,

 

Q-Chem would like to invite you to two workshops on advances in methods and
applications of electronic structure calculations in modern quantum
chemistry.   

 

The first workshop will take place on November the 4th and 5th in the
National Center for Supercomputing Applications at the University of
Illinois at Urbana-Champaign, IL. The workshop is mainly composed of
hands-on tutorials, and will provide opportunities to learn basic and
advanced features of computational tools in Q-Chem.  Please bring your own
laptop computers for the workshop.  For details and registration please
visit the workshop website (http://www.q-chem.com/wsil_hh.html).   

 

The second workshop will take place at the University of California,
Berkeley, CA on December the 10th and 11th.  At this more comprehensive
workshop, Q-Chem developers will present new and improved computational
methods for a wide range of applications in the coming Q-Chem 4.0, a
generational release.  The confirmed speakers of the Berkeley Workshop are:
Martin Head-Gordon, Peter Gill, Anna Krylov, Henry F. Schaefer, and Jing
Kong.  Hands-on sessions and a poster session will provide plentiful
opportunities to learn and discuss with the Q-Chem developers about new
features implemented in Q-Chem. Register by December the 1st and you will
receive a free half-year group license for new customers. Please bring your
laptop for the workshop. For details and registration please visit the
workshop website (http://www.q-chem.com/wsca_hh.html). 

 

Both workshops are free of charge. 

 

Q-Chem is a leading ab initio electronic structure program, with
capabilities ranging from the highest performance density functional
theory/Hartree-Fock (DFT/HF) calculations to high level post-HF correlation
methods to combined quantum mechanical/classical mechanical (QM/MM)
calculations.   

 

We apologize if you have received multiple copies of this email.   

 

We look forward to seeing you at the workshops. 

 

Sincerely, 

 

Jing Kong, Ph.D. 

 

CEO & Chief Scientist 

 

Q-Chem, Inc.

 


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<p class=3DMsoNormal><span =
style=3D'font-family:"Arial","sans-serif"'>Dear
colleague,</span><o:p></o:p></p>

<div>

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

</div>

<div>

<p class=3DMsoNormal><span =
style=3D'font-family:"Arial","sans-serif"'>Q-Chem would
like to invite you to two workshops on advances in methods and =
applications of electronic
structure calculations in modern quantum chemistry. &nbsp; =
</span><o:p></o:p></p>

<div>

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

</div>

<div>

<p class=3DMsoNormal><span =
style=3D'font-family:"Arial","sans-serif"'>The first
workshop will take place on November the 4th and 5th in the National =
Center for
Supercomputing Applications at the University of Illinois at =
Urbana-Champaign,
IL. The workshop is mainly composed of hands-on tutorials, and will =
provide
opportunities to learn basic and advanced features of computational =
tools in
Q-Chem.&nbsp; Please bring your own laptop computers for the =
workshop.&nbsp;
For details and registration please visit the workshop website (<a
href=3D"http://www.q-chem.com/wsil_hh.html">http://www.q-chem.com/wsil_hh=
.html</a>).
&nbsp; </span><o:p></o:p></p>

<div>

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

</div>

<div>

<p class=3DMsoNormal><span =
style=3D'font-family:"Arial","sans-serif"'>The second
workshop will take place at the University of California, Berkeley, CA =
on
December the 10th and 11th.&nbsp; At this more comprehensive workshop, =
Q-Chem
developers will present new and improved computational methods for a =
wide range
of applications in the coming Q-Chem 4.0, a generational release.&nbsp; =
The
confirmed speakers of the Berkeley Workshop are: Martin Head-Gordon, =
Peter
Gill, Anna Krylov, Henry F. Schaefer, and Jing Kong.&nbsp; Hands-on =
sessions
and a poster session will provide plentiful opportunities to learn and =
discuss
with the Q-Chem developers about new features implemented in Q-Chem. =
Register
by December the 1st and you will receive a free half-year group license =
for new
customers. Please bring your laptop for the workshop. For details and
registration please visit the workshop website (<a
href=3D"http://www.q-chem.com/wsca_hh.html">http://www.q-chem.com/wsca_hh=
.html</a>).
</span><o:p></o:p></p>

<div>

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

</div>

<div>

<p class=3DMsoNormal><span =
style=3D'font-family:"Arial","sans-serif"'>Both workshops
are free of charge. </span><o:p></o:p></p>

<div>

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

</div>

<div>

<p class=3DMsoNormal><span =
style=3D'font-family:"Arial","sans-serif"'>Q-Chem is a
leading ab initio electronic structure program, with capabilities =
ranging from
the highest performance density functional theory/Hartree-Fock (DFT/HF)
calculations to high level post-HF correlation methods to combined =
quantum
mechanical/classical mechanical (QM/MM) calculations. &nbsp; =
</span><o:p></o:p></p>

<div>

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

</div>

<div>

<p class=3DMsoNormal><span style=3D'font-family:"Arial","sans-serif"'>We =
apologize
if you have received multiple copies of this email. &nbsp; =
</span><o:p></o:p></p>

<div>

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

</div>

<div>

<p class=3DMsoNormal><span style=3D'font-family:"Arial","sans-serif"'>We =
look
forward to seeing you at the workshops. </span><o:p></o:p></p>

<div>

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

</div>

<div>

<p class=3DMsoNormal><span =
style=3D'font-family:"Arial","sans-serif"'>Sincerely, =
</span><o:p></o:p></p>

<div>

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

</div>

<div>

<p class=3DMsoNormal><span =
style=3D'font-family:"Arial","sans-serif"'>Jing Kong,
Ph.D. </span><o:p></o:p></p>

<div>

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

</div>

<div>

<p class=3DMsoNormal><span =
style=3D'font-family:"Arial","sans-serif"'>CEO &amp;
Chief Scientist </span><o:p></o:p></p>

<div>

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

</div>

<div>

<p class=3DMsoNormal><span =
style=3D'font-family:"Arial","sans-serif"'>Q-Chem, =
Inc.<o:p></o:p></span></p>

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

</div>

</div>

</div>

</div>

</div>

</div>

</div>

</div>

</div>

</div>

</div>

</div>

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