From owner-chemistry@ccl.net Fri Nov 23 07:02:00 2007
From: "C. Garoufalis garoufal[*]physics.upatras.gr" <owner-chemistry#server.ccl.net>
To: CCL
Subject: CCL:G: Warning!!!
Message-Id: <-35701-071122135957-21216-qA9v7MuNM4xnCzcTXoRekQ#server.ccl.net>
X-Original-From: "C. Garoufalis" <garoufal(_)physics.upatras.gr>
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Date: Thu, 22 Nov 2007 19:58:51 +0200
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Sent to CCL by: "C. Garoufalis" [garoufal,physics.upatras.gr]
This probably means that your reference wavefunction (i.e. HF) is unstable.
check the "stable" keyword in Gaussian manual.
--
------------------------------------------------------------------------------
Dr. Christos S. Garoufalis
Dept. of Physics, Univ. of Patras, Greece
email: garoufal]^[physics.upatras.gr
URL: http://moleng.physics.upatras.gr/personnel/CSGaroufalis.html
Tel. +30 2610 997729
------------------------------------------------------------------------------
From owner-chemistry@ccl.net Fri Nov 23 07:37:00 2007
From: "Luis M Simon ls428,+,cam.ac.uk" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL:G: Trifluorotoluene PCM parameters
Message-Id: <-35702-071123070949-16584-760VDPvCrfFAgaJLQTvnFg*server.ccl.net>
X-Original-From: "Luis M Simon" <ls428-x-cam.ac.uk>
Date: Fri, 23 Nov 2007 07:09:44 -0500
Sent to CCL by: "Luis M Simon" [ls428]_[cam.ac.uk]
A very simple question, I have to use PCM with trifluorotoluene (CF3C6H5). Does anyone knows the
parameters. I have found some values of real dielectic constants and manage to calculate solvent
radius using volume calculation in gaussian (EPS=9.18, EPSINF=9.18, RSOLV=2.94,
DENSITY=0.004906), but can be these parameters be used in PCM model or do they have to be
modified?
Thanks
Luis
From owner-chemistry@ccl.net Fri Nov 23 09:39:00 2007
From: "akef afaneh akef_afnh++yahoo.com" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL:G: How to Identify and correct for Hindered Rotors in G03
Message-Id: <-35703-071123093752-2085-B+QUbkPU0JklfCsL+EQILA*server.ccl.net>
X-Original-From: akef afaneh <akef_afnh(a)yahoo.com>
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Date: Fri, 23 Nov 2007 06:37:39 -0800 (PST)
MIME-Version: 1.0
Sent to CCL by: akef afaneh [akef_afnh#,#yahoo.com]
--0-1778797331-1195828659=:57618
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Sabry;
I do not know if I can help you to solve your problem or not. However, I need more information about your job to give you a suitable example. What I see here from the output massage is that the problem in the constrained mode # 2, so, the program gave you a message to redo the normal mode analysis with added constraints. You have also a problem in the number of degrees of freedom, these usually result when a certain degree of symmetry is used and the Gaussian recognizes another symmetry.
When we study a TS species with unrecognized bond, Geom=Modify keyword is usually used.
Akef
Hello CCLers,
I'm trying to correct for hindered rotation modes using the keyword Freq=HinderedRotor in G03.
In fact I have no idea how to do that; I mean the identification and the correction. For the reactant the job terminated successfully
but I don't know what I should get from the output. Fot the TS, the job failed with the following error message:
---------------------------------------------------------------------------------
Check correspondance between vibrational and internal rotation modes
frequencies in cm**-1
1 2 3
Frequencies --- 95.0468 155.4019 177.3364
-1474.4902 0.0101 0.0562 -0.0333
92.0838 -0.9973 0.4231 0.6332
136.3765 -0.2606 0.8307 0.3015
155.3244 0.4631 -0.8491 -0.9191
195.3921 -0.6826 0.4576 0.8660
343.8586 - 0.8442 0.7230 0.8824
----------------------------------------------------------------------------
One-to-one correspondance not acheived
Constrained mode 2 likely source of the problem
Bond # Atoms
1 1 2 0.00000
2 2 3 0.07105
3 3 8 0.12548
4 8 9 0.74224
Freeze coordinate 27
Freeze coordinate 28
Freeze coordinate 29
Freeze coordinate 30
Redo normal mode analysis with added constraints
Number of internal rotation degrees of freedom = 3
NNew= 7 NTest= 3 NB= 4 IFrz= 1 IBar= 1 ICyc= 0
Problem with the number of degrees of freedom
Error termination via Lnk1e in C:\G03W\l716.exe at Sat Nov 10 22:37:32
2007.
--------------------------------------------------------------------------------------------------------------------------------
I don't understand what the message means. I shall be very grateful if anyone can help me (using a simple example would be fine)
Thank you in advance.
Sabry Ahmed
--
Sabry El-Taher Ahmed
Cairo University
Faculty of Science
Department of Chemistry
Cairo, Egypt.
---------------------------------
Get easy, one-click access to your favorites. Make Yahoo! your homepage.
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<div class=MsoNormal style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><FONT face="Times New Roman" size=3>Sabry;</FONT></div> <div class=MsoNormal style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><FONT face="Times New Roman" size=3>I do not know if I can help you to solve your problem or not. However, I need more information about your job to give you a suitable example. What I see here from the output massage is that the problem in the constrained mode # 2, so, the program gave you a message to redo the normal mode analysis with added constraints. You have also a problem in the number of degrees of freedom, these usually result when a certain degree of symmetry is used and the Gaussian recognizes another symmetry. </FONT></div> <div class=MsoNormal style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify;
TEXT-KASHIDA: 0%"><FONT face="Times New Roman" size=3>When we study a TS species with unrecognized bond, </FONT><A href="http://www.gaussian.com/g_ur/k_geom.htm"><SPAN style="COLOR: windowtext; TEXT-DECORATION: none; text-underline: none"><FONT face="Times New Roman" size=3>Geom</FONT></SPAN></A><FONT size=3><FONT face="Times New Roman">=Modify keyword<SPAN style="mso-bidi-language: AR-JO"> is usually used.<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></SPAN></FONT></FONT></div> <div class=MsoNormal style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN style="mso-bidi-language: AR-JO"><o:p><FONT face="Times New Roman" size=3> </FONT></o:p></SPAN></div> <div class=MsoNormal style="TEXT-JUSTIFY: kashida; MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%"><SPAN style="mso-bidi-language: AR-JO"><FONT
size=3><FONT face="Times New Roman">Akef<o:p></o:p></FONT></FONT></SPAN></div> <div> <div> </div></div> <DIV>Hello CCLers,<BR><BR>I'm trying to correct for hindered rotation modes using the keyword Freq=HinderedRotor in G03.</DIV> <DIV>In fact I have no idea how to do that; I mean the identification and the correction. For the reactant the job terminated successfully</DIV> <DIV>but I don't know what I should get from the output. Fot the TS, the job failed with the following error message:<BR>---------------------------------------------------------------------------------<BR> Check correspondance between vibrational and internal rotation modes <BR> frequencies in cm**-1<BR> 1 2 3<BR><SPAN></SPAN> Frequencies --- 95.0468 155.4019
177.3364<BR> -1474.4902 0.0101 0.0562 -0.0333<BR> 92.0838 -0.9973 0.4231 0.6332<BR> 136.3765 -0.2606 0.8307 0.3015<BR> 155.3244 0.4631 -0.8491 -0.9191<BR> 195.3921 -0.6826 0.4576 0.8660<BR> 343.8586 - 0.8442 0.7230 0.8824<BR> ----------------------------------------------------------------------------<BR> One-to-one correspondance not acheived<BR> Constrained mode 2 likely source of the problem<BR> Bond # Atoms <BR> 1 1 2 0.00000<BR> 2
2 3 0.07105<BR> 3 3 8 0.12548<BR> 4 8 9 0.74224<BR> Freeze coordinate 27<BR> Freeze coordinate 28<BR> Freeze coordinate 29<BR> Freeze coordinate 30<BR> Redo normal mode analysis with added constraints <BR> Number of internal rotation degrees of freedom = 3<BR> NNew= 7 NTest= 3 NB= 4 IFrz= 1 IBar= 1 ICyc= 0<BR> Problem with the number of degrees of freedom<BR> Error termination via Lnk1e in C:\G03W\l716.exe at Sat Nov 10 22:37:32 <BR>2007.<BR> --------------------------------------------------------------------------------------------------------------------------------</DIV> <DIV> </DIV> <DIV>I don't understand what the message means. I shall be very grateful if anyone can help me (using a
simple example would be fine)</DIV> <DIV>Thank you in advance.<BR><BR>Sabry Ahmed<BR><BR clear=all><BR>-- <BR>Sabry El-Taher Ahmed<BR>Cairo University<BR>Faculty of Science<BR>Department of Chemistry<BR>Cairo, Egypt. </DIV><!--X-Body-of-Message-End--><!--X-MsgBody-End--><!--X-Follow-Ups--><p> 
<hr size=1>Get easy, one-click access to your favorites.
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From owner-chemistry@ccl.net Fri Nov 23 10:39:00 2007
From: "Cyril Bauvais cyril.bauvais^-^u-psud.fr" <owner-chemistry|server.ccl.net>
To: CCL
Subject: CCL:G: Warning!!:
Message-Id: <-35704-071123051115-2180-hO+zlrHtAbyNg4QYPPGUzw|server.ccl.net>
X-Original-From: Cyril Bauvais <cyril.bauvais[]u-psud.fr>
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Date: Fri, 23 Nov 2007 10:14:29 +0100
MIME-Version: 1.0
Sent to CCL by: Cyril Bauvais [cyril.bauvais-x-u-psud.fr]
Dear Mohamed,
I allready got this error message and found this answer from Gaussian
Tech Support :
http://www.ccl.net/chemistry/resources/messages/2002/04/23.005-dir/index.html
maybe it can help you
Cyril Bauvais
mohamed aish mhmdaish ~~ yahoo.com a �crit :
> Dear All;
> I am doing a job with MP2 method and 6-31G* (opt.) for compounds
> containing Br atoms. There is a warning massage, with each compound,
> appear during running the job. This warning was:
> **** Warning!!: The largest alpha MO coefficient is 0.19655825D+02
> Can anyone tell me why this warning appears? In addition, how can I
> cancel it?
>
> Thanks
>
>
> ------------------------------------------------------------------------
> Be a better pen pal. Text or chat with friends inside Yahoo! Mail. See
> how. <http://us.rd.yahoo.com/evt=51732/*http://overview.mail.yahoo.com/>
From owner-chemistry@ccl.net Fri Nov 23 11:14:01 2007
From: "Greef, T.F.A. de t.f.a.d.greef[A]tue.nl" <owner-chemistry,server.ccl.net>
To: CCL
Subject: CCL:G: PCM: any reference?
Message-Id: <-35705-071123050757-1929-8/uBRLEnlTCrS7r2KxhNfA,server.ccl.net>
X-Original-From: "Greef, T.F.A. de" <t.f.a.d.greef- -tue.nl>
Content-class: urn:content-classes:message
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Date: Fri, 23 Nov 2007 11:07:30 +0100
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Sent to CCL by: "Greef, T.F.A. de" [t.f.a.d.greef---tue.nl]
Dear all,
I found this reference by Tomasi and co workers discussing the relevance =
of nonequilibrium solvent effects on the calculation of infrared =
frequencies and intensities.=20
Does anyone know if Gaussian03 does this procedure when you calculate =
the frequencies using the following input: freq rb3lyp/6-311+g(d,p) =
scrf=3D(solvent=3Dchloroform)
Nonequilibrium formulation of infrared frequencies and intensities in =
solution: Analytical evaluation within the polarizable continuum model
J. Chem. Phys. -- December 22, 2000 -- Volume 113, Issue 24, pp. =
11270-11279
Regards,
Tom
-----Original Message-----
> From: owner-chemistry(-)ccl.net [mailto:owner-chemistry(-)ccl.net]=20
Sent: Tuesday, November 20, 2007 4:17 PM
To: Greef, T.F.A. de
Subject: CCL: PCM: any reference?
Sent to CCL by: Andreas Klamt [klamt*_*cosmologic.de]
Pierre,
I am afraid that I do not know a reference for my arguments on the=20
meaning and importance of vibrational contributions in solution. I hope=20
that they are quite obvious and true without a reference.
Best regards
Andreas
Pierre Archirel pierre.archirel * lcp.u-psud.fr schrieb:
>
> Sent to CCL by: Pierre Archirel [pierre.archirel*_*lcp.u-psud.fr]
> This is a question to Andreas Klamt:
> Your communication to CCL about PCM frequencies is very interesting.
> Could you give us a reference?
> Pierre Archirel
>
> __________________________________________________________
>
> Pierre Archirel
> Groupe de Chimie Th=E9orique
> Laboratoire de Chimie Physique Tel: 01 69 15 63 86
> Bat 349 Fax: 01 69 15 61 88
> 91405 Orsay Cedex
> France pierre.archirel^lcp.u-psud.fr
> __________________________________________________________
>
>
>
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--=20
-------------------------------------------------------------------------=
----
Dr. habil. Andreas Klamt
COSMOlogic GmbH&CoKG
Burscheider Str. 515
51381 Leverkusen, Germany
Tel.: +49-2171-73168-1 Fax: +49-2171-73168-9
e-mail: klamt||cosmologic.de
web: www.cosmologic.de
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From owner-chemistry@ccl.net Fri Nov 23 11:49:00 2007
From: "T-Tsuru##coral t-tsuru##coral.dti.ne.jp" <owner-chemistry_+_server.ccl.net>
To: CCL
Subject: CCL:G: Announcement) Upgraded Viewer Software
Message-Id: <-35706-071123102733-29946-u/JqU7wOnvd/VKuOXwe3Bw_+_server.ccl.net>
X-Original-From: "T-Tsuru{}coral" <t-tsuru{}coral.dti.ne.jp>
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format=flowed;
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reply-type=original
Date: Fri, 23 Nov 2007 23:58:07 +0900
MIME-Version: 1.0
Sent to CCL by: "T-Tsuru[a]coral" [t-tsuru[a]coral.dti.ne.jp]
Hello, CCLers.
I'm glad to announce the 2nd version of "BunsiView-winB02" which is a
GUI-based molecular viewer and the 3rd version of "mopacDRC-B10" which
is also a GUI-based MOPAC-DRC output viewer.
BunsiView is a free software which is written in Flash ActionScript. It is able
to do data extraction, presentation of molecular structures as a graphical-3D
view and manipulation of molecules and atoms.
It can deal with the Gaussian output file and PDB file.
The new version "BunsiView-winB02" is added following functions:
1) Charge display (Gaussian output only)
2) Molecule addition
3) Atom addition
4) Atom deletion
5) Simple Black/White style -- TemariMol (Gaussian output only)
** This version is available only for Windows OS.
If you want to know more precisely and download, please visit following homepage.
There are 12 JPGs that show what is going on this software.
http://www.venus.dti.ne.jp/~telkuni/mol-tech/BunsiView
- - - - -
mopacDRC is a free structure-view software for WinMOPAC DRC output. It is
also written in Flash ActionScript. The latest version is "mopacDRC-B10" which
is able to show the structure depending on the specified reaction coordinate
(calculation step) of the output.
Reaction coordinate specification is done by the manipulation of the step
line (yellow vertical line) and you can see the specified structure.
There are three dot-mapped graphs. You can overlap each other and guess the
relationship of dots between the graphs.
** Only for Windows OS
The added features of the latest release "mopacDRC-B10" are:
1) Calculated three values: POTENTIAL, KINETIC and ERROR are shown by
dot-mapped graphs.
2) You can see the molecular structure which depends on the calculation step
that is specified by the line parallel to the Y-axis.
3) Furthermore, you can see forward and reverse reaction process by the step
line manipulation.
4) View scale adjustment
5) Overlap of the dot-mapped graphs.
6) Precise position adjustment of the graphs and step line using the keyboard.
7) Display of the standard deviations of above three values.
Please visit:
http://www.venus.dti.ne.jp/~telkuni/mol-tech/mopacDRC/
There are 8 JPGs that show what is going on this software.
Regards,
----------------------------------------------------
Telkuni Tsuru mol-tech.1%a%wind.dti2.ne.jp
Bunshi Gijyutu
http://www.venus.dti.ne.jp/~telkuni/mol-tech
From owner-chemistry@ccl.net Fri Nov 23 18:08:01 2007
From: "Branden Fonovic bf02bn.:.brocku.ca" <owner-chemistry-.-server.ccl.net>
To: CCL
Subject: CCL: Titanium Oxide Surface
Message-Id: <-35707-071123133613-7287-sF/Z4oayBIqknzUNeK1vzg-.-server.ccl.net>
X-Original-From: "Branden Fonovic" <bf02bn(~)brocku.ca>
Date: Fri, 23 Nov 2007 13:36:09 -0500
Sent to CCL by: "Branden Fonovic" [bf02bn###brocku.ca]
Good afternoon all,
I'm looking for structure of a Titanium Ozide surface to do subseuqnet calculations on. Any help would be appreciated.
Branden
From owner-chemistry@ccl.net Fri Nov 23 18:43:00 2007
From: "Xiongjian Wu xjwu..unlserve.unl.edu" <owner-chemistry*|*server.ccl.net>
To: CCL
Subject: CCL:G: calculation using Gaussian
Message-Id: <-35708-071123164506-11626-CoDX24wEm6RT32d5Bs+cvw*|*server.ccl.net>
X-Original-From: "Xiongjian Wu" <xjwu(0)unlserve.unl.edu>
Date: Fri, 23 Nov 2007 16:45:02 -0500
Sent to CCL by: "Xiongjian Wu" [xjwu*unlserve.unl.edu]
Dear Colleagues,
I am new to this list and I am trying to calculate the electric field gradient for diatomic molecular BF using Gaussian:
#CCSD/aug-cc-pV5Z Prop=EFG Density=All
I can run the job without any problem using basis sets up to aug-cc-pVQZ. But for the basis set aug-cc-pV5Z, I got the error message:
Leave Link 1111 at Tue Nov 13 11:09:36 2007, MaxMem= 4160749568 cpu: 0.0
(Enter /home/programs/g03/l1111.exe)
Selected functions:
Compute CCSD 2PDM.
IO1PDM= 0 IOW= 0 IO2PDM= 0.
NGot=4160749568.
Frozen-core window: NFC= 2 NFV= 0.
Not enough memory in GToLag:
JobTyp=1 LenV= 4159801004 NeedRS= 441 LenG= 66430 MaxRS= 300
short by 9659346 words.
Error termination via Lnk1e in /home/programs/g03/l1111.exe at Tue Nov 20 20:50:34 2007.
Job cpu time: 0 days 15 hours 53 minutes 52.5 seconds.
I increased the memory to 2GB,8GB,16GB and 30GB. But all the jobs ended with the same error message and the exact same shorted memory 9659346 words.
I also found a former post here by Dr. Tanja van Mourik described a similar problem when calculating the electron density of Helium. But I cant find the solution to this.
Has anyone got the similar problem and any idea to this?
The Gaussian version used is Gaussian 03: AM64L-G03RevC.02.
Thank you!
Xiongjian Wu
Department of Chemistry
University of Nebraska-Lincoln
Linoln, NE, USA
From owner-chemistry@ccl.net Fri Nov 23 19:18:00 2007
From: "xiongjian wu xjwu(a)unlserve.unl.edu" <owner-chemistry_+_server.ccl.net>
To: CCL
Subject: CCL:G: calculation using Gaussian
Message-Id: <-35709-071123155653-6003-65pBEiFbJSsYeK1r+tLcjQ_+_server.ccl.net>
X-Original-From: "xiongjian wu" <xjwu^unlserve.unl.edu>
Content-Type: multipart/alternative;
boundary="----=_NextPart_000_0030_01C82DDC.0D2BABC0"
Date: Fri, 23 Nov 2007 14:20:51 -0600
MIME-Version: 1.0
Sent to CCL by: "xiongjian wu" [xjwu]![unlserve.unl.edu]
This is a multi-part message in MIME format.
------=_NextPart_000_0030_01C82DDC.0D2BABC0
Content-Type: text/plain;
charset="us-ascii"
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Dear Colleagues,
I am new to this list and I am trying to calculate the electric field
gradient for diatomic molecular BF using Gaussian:
#CCSD/aug-cc-pV5Z Prop=EFG Density=All
I can run the job without any problem using basis sets up to aug-cc-pVQZ.
But for the basis set aug-cc-pV5Z, I got the error message:
Leave Link 1111 at Tue Nov 13 11:09:36 2007, MaxMem= 4160749568 cpu:
0.0
(Enter /home/programs/g03/l1111.exe)
Selected functions:
Compute CCSD 2PDM.
IO1PDM= 0 IOW= 0 IO2PDM= 0.
NGot=4160749568.
Frozen-core window: NFC= 2 NFV= 0.
Not enough memory in GToLag:
JobTyp=1 LenV= 4159801004 NeedRS= 441 LenG= 66430 MaxRS= 300
short by 9659346 words.
Error termination via Lnk1e in /home/programs/g03/l1111.exe at Tue Nov 20
20:50:34 2007.
Job cpu time: 0 days 15 hours 53 minutes 52.5 seconds.
I increased the memory to 2GB,8GB,16GB and 30GB. But all the jobs ended with
the same error message and the exact same shorted memory "9659346 words".
I also found a former post here by Dr. Tanja van Mourik described a similar
problem when calculating the electron density of Helium. But I can't find
the solution to this.
Has anyone got the similar problem and any idea to this?
The Gaussian version used is "Gaussian 03: AM64L-G03RevC.02".
Thank you!
Xiongjian Wu
Department of Chemistry
University of Nebraska-Lincoln
Linoln, NE, USA
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<div class=3DSection1 style=3D'layout-grid:15.6pt'>
<p class=3DMsoNormal><font size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
9.0pt;font-family:Arial'>Dear Colleagues,</span></font></p>
<p class=3DMsoNormal><font size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
9.0pt;font-family:Arial'> </span></font></p>
<p class=3DMsoNormal><font size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
9.0pt;font-family:Arial'>I am new to this list and I am trying to =
calculate the
electric field gradient for diatomic molecular BF using =
Gaussian:</span></font></p>
<p class=3DMsoNormal><font size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
9.0pt;font-family:Arial'> </span></font></p>
<p class=3DMsoNormal><font size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
9.0pt;font-family:Arial'>#CCSD/aug-cc-pV5Z Prop=3DEFG =
Density=3DAll</span></font></p>
<p class=3DMsoNormal><font size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
9.0pt;font-family:Arial'> </span></font></p>
<p class=3DMsoNormal><font size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
9.0pt;font-family:Arial'>I can run the job without any problem using =
basis sets
up to aug-cc-pVQZ. But for the basis set aug-cc-pV5Z, I got the error =
message:</span></font></p>
<p class=3DMsoNormal><font size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
9.0pt;font-family:Arial'> </span></font></p>
<p class=3DMsoNormal style=3D'text-indent:4.5pt'><font size=3D1 =
face=3DArial><span
lang=3DEN-US style=3D'font-size:9.0pt;font-family:Arial'>Leave Link 1111 =
at Tue Nov
13 11:09:36 2007, MaxMem=3D 4160749568 =
cpu:
0.0</span></font></p>
<p class=3DMsoNormal><font size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
9.0pt;font-family:Arial'> (Enter =
/home/programs/g03/l1111.exe)</span></font></p>
<p class=3DMsoNormal><font size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
9.0pt;font-family:Arial'> Selected functions:</span></font></p>
<p class=3DMsoNormal><font size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
9.0pt;font-family:Arial'> Compute CCSD 2PDM.</span></font></p>
<p class=3DMsoNormal><font size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
9.0pt;font-family:Arial'> IO1PDM=3D 0
IOW=3D 0 IO2PDM=3D =
0.</span></font></p>
<p class=3DMsoNormal><font size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
9.0pt;font-family:Arial'> NGot=3D4160749568.</span></font></p>
<p class=3DMsoNormal><font size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
9.0pt;font-family:Arial'> Frozen-core window: =
NFC=3D 2
NFV=3D 0.</span></font></p>
<p class=3DMsoNormal><font size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
9.0pt;font-family:Arial'> Not enough memory in =
GToLag:</span></font></p>
<p class=3DMsoNormal><font size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
9.0pt;font-family:Arial'> JobTyp=3D1 LenV=3D 4159801004 =
NeedRS=3D 441
LenG=3D 66430 MaxRS=3D =
300</span></font></p>
<p class=3DMsoNormal><font size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
9.0pt;font-family:Arial'> short by 9659346 =
words.</span></font></p>
<p class=3DMsoNormal><font size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
9.0pt;font-family:Arial'> Error termination via Lnk1e in
/home/programs/g03/l1111.exe at Tue Nov 20 20:50:34 =
2007.</span></font></p>
<p class=3DMsoNormal><font size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
9.0pt;font-family:Arial'> Job cpu time: 0 days 15 hours 53 =
minutes
52.5 seconds.</span></font></p>
<p class=3DMsoNormal><font size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
9.0pt;font-family:Arial'> </span></font></p>
<p class=3DMsoNormal><font size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
9.0pt;font-family:Arial'>I increased the memory to 2GB,8GB,16GB and =
30GB. But all
the jobs ended with the same error message and the exact same shorted =
memory “9659346
words”.</span></font></p>
<p class=3DMsoNormal><font size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
9.0pt;font-family:Arial'> </span></font></p>
<pre><font size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:9.0pt;
font-family:Arial'>I also found a former post here by Dr. Tanja van =
Mourik described a similar problem when calculating the electron density =
of Helium. But I can’t find the solution to =
this.</span></font></pre><pre><font
size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:9.0pt;font-family:Arial'> </span></font></pre><pr=
e><font
size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:9.0pt;font-family:Arial'>Has anyone got the similar =
problem and any idea to this?</span></font></pre><pre><font
size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:9.0pt;font-family:Arial'>The Gaussian version used is =
“Gaussian 03: =
AM64L-G03RevC.02”.</span></font></pre><pre><font
size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:9.0pt;font-family:Arial'> </span></font></pre><pr=
e><font
size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:9.0pt;font-family:Arial'>Thank =
you!</span></font></pre><pre><font
size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:9.0pt;font-family:Arial'> </span></font></pre><pr=
e><font
size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:9.0pt;font-family:Arial'>Xiongjian =
Wu</span></font></pre><pre><font
size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:9.0pt;font-family:Arial'>Department of =
Chemistry</span></font></pre><pre><font
size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:9.0pt;font-family:Arial'>University of =
Nebraska-Lincoln</span></font></pre><pre><font size=3D1 =
face=3DArial><span lang=3DEN-US =
style=3D'font-size:9.0pt;font-family:Arial'>Linoln</span></font><font
size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:9.0pt;font-family:Arial'>, NE, =
USA</span></font></pre>
<p class=3DMsoNormal><font size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
9.0pt;font-family:Arial'> </span></font></p>
<p class=3DMsoNormal><font size=3D1 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
9.0pt;font-family:Arial'> </span></font></p>
</div>
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From owner-chemistry@ccl.net Fri Nov 23 21:03:00 2007
From: "Curt M. Breneman brenec__rpi.edu" <owner-chemistry|-|server.ccl.net>
To: CCL
Subject: CCL: Announcement of Winners - Hewlett Packard Outstanding Junior Faculty Award - Spring 2008 (New Orleans ACS National Meeting)
Message-Id: <-35710-071123192422-22935-vDpx8FKaL3zOS5txcu0HxQ|-|server.ccl.net>
X-Original-From: "Curt M. Breneman" <brenec!=!rpi.edu>
Content-Type: multipart/alternative;
boundary="----=_NextPart_000_0121_01C82E06.265204D0"
Date: Fri, 23 Nov 2007 19:22:08 -0500
MIME-Version: 1.0
Sent to CCL by: "Curt M. Breneman" [brenec*_*rpi.edu]
This is a multi-part message in MIME format.
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Dear Colleagues,
Please join me in congratulating our most recent four winners of the ACS
COMP Division's
Hewlett Packard Outstanding Junior Faculty Award. The Executive Committee
of the COMP Division also wishes to thank Hewlett Packard for sponsoring
this award.
The winners are:
Micah L. Abrams, "Determination of absolute configuration in solution"
Department of Chemistry, University of Central Arkansas, Laney Hall, Conway,
AR 72035
Orlando Acevedo, "Advances in potentials of mean force methodology for
organic and biological simulations" Department of Chemistry and
Biochemistry, Auburn University, 179 Chemistry Building, Auburn, AL
36849-5312
So Hirata, "Predictive electronic and vibrational many-body methods" Quantum
Theory Project, Department of Chemistry, University of Florida, Gainesville,
FL 32611-8435
Shuxing (King) Zhang, "Integration of a bioinformatics approach to
high-throughput docking and its dpplication to the discovery of novel TNF
receptor-associated factor 6 (TRAF6) inhibitors" Department of Experimental
Therapeutics, MD Anderson Cancer Center, 1515 Holcombe Blvd. - Unit 36,
Houston, TX 77030
This award is designed to recognize early success and academic potential in
computational chemists who are on the tenure track, but had not yet received
tenure at the time of their nomination for the award. The award consists of
a check for $1,000, a special gift from Hewlett Packard and recognition at
the COMP poser session awards ceremony.
Please come by the COMP Poster session on Tuesday evening during the New
Orleans ACS Meeting to congratulate the winners in person.
Sincerely,
Curt Breneman
RPI Chemistry
COMP Treasurer
Director, RECCR Cheminformatics Center
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<div class=3DSection1>
<p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
style=3D'font-size:
10.0pt'>Dear Colleagues,<o:p></o:p></span></font></p>
<p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
style=3D'font-size:
10.0pt'><o:p> </o:p></span></font></p>
<p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
style=3D'font-size:
10.0pt'>Please join me in congratulating our most recent four winners of =
the ACS
COMP Division’s<o:p></o:p></span></font></p>
<p class=3DMsoPlainText><b><i><font size=3D3 face=3D"Courier New"><span
style=3D'font-size:12.0pt;font-weight:bold;font-style:italic'>Hewlett =
Packard
Outstanding Junior Faculty Award</span></font></i></b>. The =
Executive
Committee of the COMP Division also wishes to thank Hewlett Packard for
sponsoring this award.<o:p></o:p></p>
<p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
style=3D'font-size:
10.0pt'><o:p> </o:p></span></font></p>
<p class=3DMsoPlainText><i><font size=3D2 face=3D"Courier New"><span
style=3D'font-size:10.0pt;font-style:italic'>The winners =
are:<o:p></o:p></span></font></i></p>
<p class=3DMsoPlainText><font size=3D2 color=3Dblack face=3D"Courier =
New"><span
style=3D'font-size:10.0pt;color:black'><o:p> </o:p></span></font></p=
>
<p class=3DMsoPlainText><b><font size=3D3 face=3D"Courier New"><span
style=3D'font-size:12.0pt;font-weight:bold'>Micah L. =
Abrams</span></font></b><b><font
size=3D3><span style=3D'font-size:12.0pt;font-weight:bold'>, =
“</span></font></b><b><font
size=3D3><span style=3D'font-size:12.0pt;font-weight:bold'>Determination =
of
absolute configuration in solution</span></font></b><b><font =
size=3D3><span
style=3D'font-size:12.0pt;font-weight:bold'>”</span></font></b> =
Department
of Chemistry, University of Central Arkansas, Laney Hall, Conway, AR =
72035<o:p></o:p></p>
<p class=3DMsoPlainText><b><font size=3D3 face=3D"Courier New"><span
style=3D'font-size:12.0pt;font-weight:bold'><o:p> </o:p></span></fon=
t></b></p>
<p class=3DMsoPlainText><b><font size=3D3 face=3D"Courier New"><span
style=3D'font-size:12.0pt;font-weight:bold'>Orlando =
Acevedo</span></font></b><b><font
size=3D3><span style=3D'font-size:12.0pt;font-weight:bold'>, =
“</span></font></b><b><font
size=3D3><span style=3D'font-size:12.0pt;font-weight:bold'>Advances in =
potentials
of mean force methodology for organic and biological =
simulations</span></font></b><b><font
size=3D3><span =
style=3D'font-size:12.0pt;font-weight:bold'>”</span></font></b>
Department of Chemistry and Biochemistry, <st1:PlaceName =
w:st=3D"on">Auburn</st1:PlaceName>
<st1:PlaceType w:st=3D"on">University</st1:PlaceType>, 179 Chemistry =
Building, <st1:place
w:st=3D"on"><st1:City w:st=3D"on">Auburn</st1:City>, <st1:State =
w:st=3D"on">AL</st1:State>
<st1:PostalCode =
w:st=3D"on">36849-5312</st1:PostalCode></st1:place><o:p></o:p></p>
<p class=3DMsoPlainText><b><font size=3D3 face=3D"Courier New"><span
style=3D'font-size:12.0pt;font-weight:bold'><o:p> </o:p></span></fon=
t></b></p>
<p class=3DMsoPlainText><b><font size=3D3 face=3D"Courier New"><span
style=3D'font-size:12.0pt;font-weight:bold'>So =
Hirata</span></font></b><font
size=3D3><span style=3D'font-size:12.0pt'>,</span></font> <font =
size=3D3><span
style=3D'font-size:12.0pt'>“<b><span =
style=3D'font-weight:bold'>Predictive
electronic and vibrational many-body methods” =
</span></b></span></font>Quantum
Theory Project, Department of Chemistry, <st1:PlaceType =
w:st=3D"on">University</st1:PlaceType>
of <st1:PlaceName w:st=3D"on">Florida</st1:PlaceName>, <st1:place =
w:st=3D"on"><st1:City
w:st=3D"on">Gainesville</st1:City>, <st1:State =
w:st=3D"on">FL</st1:State> <st1:PostalCode
w:st=3D"on">32611-8435</st1:PostalCode></st1:place><o:p></o:p></p>
<p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
style=3D'font-size:
10.0pt'><o:p> </o:p></span></font></p>
<p class=3DMsoPlainText><b><font size=3D3 face=3D"Courier New"><span
style=3D'font-size:12.0pt;font-weight:bold'>Shuxing (King) =
Zhang</span></font></b><b><font
size=3D3><span style=3D'font-size:12.0pt;font-weight:bold'>, =
“</span></font></b><b><font
size=3D3><span style=3D'font-size:12.0pt;font-weight:bold'>Integration =
of a
bioinformatics approach to high-throughput docking and its dpplication =
to the
discovery of novel TNF receptor-associated factor 6 (TRAF6) =
inhibitors”</span></font></b>
Department of Experimental Therapeutics, MD Anderson Cancer Center, 1515
Holcombe Blvd. - Unit 36, <st1:place w:st=3D"on"><st1:City =
w:st=3D"on">Houston</st1:City>,
<st1:State w:st=3D"on">TX</st1:State> <st1:PostalCode =
w:st=3D"on">77030</st1:PostalCode></st1:place><font
color=3Dblack><span style=3D'color:black'><o:p></o:p></span></font></p>
<p class=3DMsoPlainText><font size=3D2 face=3D"Courier New"><span =
style=3D'font-size:
10.0pt'><o:p> </o:p></span></font></p>
<p class=3DMsoPlainText><font size=3D2 color=3Dblack face=3D"Courier =
New"><span
style=3D'font-size:10.0pt;color:black'>This award is designed to =
recognize early
success and academic potential in computational chemists who are on the =
tenure track,
but had not yet received tenure at the time of their nomination for the =
award. The
award consists of a check for $1,000, a special gift from Hewlett =
Packard and recognition
at the COMP poser session awards ceremony.<o:p></o:p></span></font></p>
<p class=3DMsoPlainText><font size=3D2 color=3Dblack face=3D"Courier =
New"><span
style=3D'font-size:10.0pt;color:black'><o:p> </o:p></span></font></p=
>
<p class=3DMsoPlainText><font size=3D2 color=3Dblack face=3D"Courier =
New"><span
style=3D'font-size:10.0pt;color:black'>Please come by the COMP Poster =
session on
Tuesday evening during the New Orleans ACS Meeting to congratulate the =
winners
in person.<o:p></o:p></span></font></p>
<p class=3DMsoPlainText><font size=3D2 color=3Dblack face=3D"Courier =
New"><span
style=3D'font-size:10.0pt;color:black'><o:p> </o:p></span></font></p=
>
<p class=3DMsoPlainText><font size=3D2 color=3Dblack face=3D"Courier =
New"><span
style=3D'font-size:10.0pt;color:black'>Sincerely,<o:p></o:p></span></font=
></p>
<p class=3DMsoPlainText><font size=3D2 color=3Dblack face=3D"Courier =
New"><span
style=3D'font-size:10.0pt;color:black'><o:p> </o:p></span></font></p=
>
<p class=3DMsoPlainText><font size=3D2 color=3Dblack face=3D"Courier =
New"><span
style=3D'font-size:10.0pt;color:black'>Curt =
Breneman<o:p></o:p></span></font></p>
<p class=3DMsoPlainText><font size=3D2 color=3Dblack face=3D"Courier =
New"><span
style=3D'font-size:10.0pt;color:black'>RPI =
Chemistry<o:p></o:p></span></font></p>
<p class=3DMsoPlainText><font size=3D2 color=3Dblack face=3D"Courier =
New"><span
style=3D'font-size:10.0pt;color:black'>COMP =
Treasurer<o:p></o:p></span></font></p>
<p class=3DMsoPlainText><font size=3D2 color=3Dblack face=3D"Courier =
New"><span
style=3D'font-size:10.0pt;color:black'>Director, <st1:place =
w:st=3D"on"><st1:PlaceName
w:st=3D"on">RECCR</st1:PlaceName> <st1:PlaceName =
w:st=3D"on">Cheminformatics</st1:PlaceName>
<st1:PlaceType =
w:st=3D"on">Center</st1:PlaceType></st1:place><o:p></o:p></span></font></=
p>
<p class=3DMsoPlainText><font size=3D2 color=3Dblack face=3D"Courier =
New"><span
style=3D'font-size:10.0pt;color:black'><o:p> </o:p></span></font></p=
>
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