From owner-chemistry@ccl.net Tue Dec 11 03:04:00 2007
From: "Hemant Srivastava hemantkrsri-$-gmail.com" <owner-chemistry,,server.ccl.net>
To: CCL
Subject: CCL:G: Not enough memory in AlgDDF- Gaussian error
Message-Id: <-35797-071210122011-29606-9D/I3oFj3niYCMV93Z1Luw,,server.ccl.net>
X-Original-From: "Hemant Srivastava" <hemantkrsri . gmail.com>
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Sent to CCL by: "Hemant Srivastava" [hemantkrsri~!~gmail.com]
Hi Brookes,

You can add %mem=50MW it should work.
Make your input file as follows-

-------------------------------------------------------------------------------------------------------------
%chk=Javanol2
%mem=50MW
# B3LYP/6-31** SCF=Tight Integral(Grid=UltraFine) Opt=Tight
Density=Current Pop=Full freq iop(5/13=1)

 Input file for Javanol, tight opt, population analysis + freq

0 1
XYZ
---------------------------------------------------------------------------------------------------------------------

Hope it will help


Hemant Srivastava
The Hebrew University of Jerusalem
==========================================================================


On 12/10/07, Jennifer Clare Brookes ucapjcb/aucl.ac.uk
<owner-chemistry]*[ccl.net> wrote:
>
> Sent to CCL by: "Jennifer Clare Brookes" [ucapjcb|*|ucl.ac.uk]
>
>  Hi all,
>
> Using Gaussian 03 I am trying to calculate the vibrational modes of Javanol- this is the input file:
>
> %chk=Javanol2
>
> # B3LYP/6-31** SCF=Tight Integral(Grid=UltraFine) SCF=Tight Opt=Tight
> Density=Current Pop=Full freq iop(5/13=1)
>
> Input file for Javanol, tight opt, population analysis + freq
>
> 0 1
> C     2.036297    0.745142    0.080947
> C     3.218726   -0.258490   -0.146293
> C     2.658524   -1.670905   -0.121541
> C     1.158531   -1.595489    0.154804
> C     0.760675   -0.138958   -0.186310
> C    -0.546066    0.341160    0.464793
> C    -1.764045   -0.435059   -0.008394
> C    -3.173846    0.120243    0.020569
> C    -4.280201   -0.864637    0.362940
> C    -3.457451    1.536463    0.492528
> C     2.066022    1.356762    1.497927
> C     2.066593    1.911716   -0.925699
> C     4.351232    0.107308   -1.088198
> O    -5.533214   -0.519920   -0.220469
> C     3.567025   -1.205097    0.986732
> C    -2.464419   -0.093887   -1.306543
> H     3.026998   -2.422527   -0.815521
> H     0.599895   -2.314419   -0.452660
> H     0.933722   -1.831685    1.204491
> H     0.608527   -0.111039   -1.274879
> H    -0.468374    0.254575    1.556940
> H    -0.685462    1.407164    0.250982
> H    -1.702896   -1.501997    0.204765
> H    -4.457157   -0.876437    1.444712
> H    -3.974332   -1.882131    0.069642
> H    -4.455241    1.840076    0.162069
> H    -2.737152    2.259628    0.102242
> H    -3.437997    1.598212    1.587374
> H     1.301898    2.133174    1.608822
> H     3.039213    1.821392    1.689605
> H     1.894730    0.618076    2.285486
> H     2.938591    2.556935   -0.775457
> H     1.175586    2.537707   -0.804526
> H     2.080653    1.559205   -1.961441
> H     4.911161    0.980080   -0.731010
> H     3.998965    0.330306   -2.100460
> H     5.060959   -0.722707   -1.165607
> H    -5.385522   -0.443276   -1.173268
> H     3.138654   -1.066452    1.974704
> H     4.585461   -1.584990    1.005060
> H    -2.782950   -0.907206   -1.955143
> H    -2.127818    0.790063   -1.842729
>
>
> The calculation meets the cinvergence criteria on the basis of negligible forces, but when it does the freq calculation the ouput file terminates with:
>
>  Inverted reduced A of dimension  694 with in-core refinement.
>  Not enough memory in AlgDDF.
>  Error termination via Lnk1e in /homes/jcb/NEW_Gaussian2/gaussian/g03/l1002.exe
>
> Please, does anybody know what the problem/solution is?
>
> Many thanks
> Jenny>
>
>


From owner-chemistry@ccl.net Tue Dec 11 07:49:01 2007
From: "Tommy Ohyun Kwon ohyun.kwon _ chemistry.gatech.edu" <owner-chemistry=-=server.ccl.net>
To: CCL
Subject: CCL: origin of ab initio
Message-Id: <-35798-071210221256-7748-Cm8e+CG48w7nrJaEuJP3jg=-=server.ccl.net>
X-Original-From: Tommy Ohyun Kwon <ohyun.kwon_-_chemistry.gatech.edu>
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Sent to CCL by: Tommy Ohyun Kwon [ohyun.kwon . chemistry.gatech.edu]
Dear CCLers;
I would appreciate it if anyone could tell me who used the term of "ab initio
calculations" first.
Thank you very much for your kind attention.

Best wishes,

Tommy


--
Tommy Ohyun Kwon, Ph.D
School of Chemistry and Biochemistry
Georgia Institute of Technology
Atlanta Georgia, 30332
Email: ohyun.kwon*chemistry.gatech.edu


From owner-chemistry@ccl.net Tue Dec 11 09:06:00 2007
From: "Matthias Gottschalk gottschalk++gfz-potsdam.de" <owner-chemistry-x-server.ccl.net>
To: CCL
Subject: CCL:G: G03 error in opt+freq
Message-Id: <-35799-071211085941-17083-R1aK4A4d99X4ldxXNJHngw-x-server.ccl.net>
X-Original-From: Matthias Gottschalk <gottschalk!A!gfz-potsdam.de>
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Sent to CCL by: Matthias Gottschalk [gottschalk~~gfz-potsdam.de]
I try to do to calculate thermodynamic properties for an isolated NaCl  
molecule using Gaussian03 using the following input:

---------------------
chk=nacl.chk
%mem=2048MB
%nproc=2
# opt freq=anharmonic MP2/cc-pVDZ
temperature=298.15 pressure=0.9869233

NaCl

0 1
  Na    0.000   0.000  -1.2
  Cl    0.000   0.000   1.2

---------------------


The optimisation finds a stationary point but the run fails then with:

---------------------

  Exact polarizability:  19.331   0.000  19.331   0.000   0.000  27.235
  Approx polarizability:  12.943   0.000  12.943   0.000   0.000  18.312

  ----------------------------------------------------------------------
  VibRot Analysis only for Min. and TS
  Error termination via Lnk1e in /home/exp/mgott/bin/g03/l716.exe at  
Tue Dec 11 1
1:31:42 2007.
  Job cpu time:  0 days  0 hours  1 minutes 40.3 seconds.
  File lengths (MBytes):  RWF=     43 Int=      0 D2E=      0 Chk=      
14 Scr=
    1
---------------------

I found similar questions on the net but no solution.
Can somebody help?

Matthias



-- 

Prof. Dr. Matthias Gottschalk
GeoForschungsZentrum
Sektion 4.1
Telegrafenberg
14473 Potsdam
Germany

tel/fax  +49 (0) 331 288-1418/1402


From owner-chemistry@ccl.net Tue Dec 11 10:47:00 2007
From: "Hemant Srivastava hemantkrsri,,gmail.com" <owner-chemistry!=!server.ccl.net>
To: CCL
Subject: CCL: Strange NBO DEL Calculation Results
Message-Id: <-35800-071211104528-32410-eXeb3Gw0lzi/L5RyWD4DFw!=!server.ccl.net>
X-Original-From: "Hemant Srivastava" <hemantkrsri\a/gmail.com>
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Date: Tue, 11 Dec 2007 17:45:17 +0200
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Sent to CCL by: "Hemant Srivastava" [hemantkrsri*o*gmail.com]
Dear Friends,

I am doing NBO Del calculations, the input file is as follows

-----------------------------------------------------------------------------------------------------------
%chk=c_cyc_6_reac_res1.chk
%mem=120MW
# HF/6-31g* scrf=(solvent=water,read,pcm)  pop=(full,nbodel)

choose resonance structure-1

0 1
 X	Y	Z

Radii=UAHF

$NBO NBO $END
$Choose
LONE
a 1
b 2
end
BOND S 1 2
     	S 3 5
end
$END
$del nostar
$End

---------------------------------------------------------------------------------------------------------------------

I have made four different resonance structure of the same molecule
and calculated deletion energies. Surprisingly I am getting the NBO
default resonance structure higher in deletion energy than two of the
structures I choose. Does anyone know if it make sense. Following is
the energy of deletions of all four resonance structures.

Resonance Structure-1	Energy of deletion : 	-1509.149678811
Resonance Structure-2	Energy of deletion :	-1509.102611727
Resonance Structure-3	Energy of deletion : 	-1509.131159010
Resonance Structure-4	Energy of deletion : 	-1509.117304249 (Default Structure)

Thanks in advance

Hemant Srivastava
The Hebrew University of Jerusalem
=======================================================================


From owner-chemistry@ccl.net Tue Dec 11 12:01:00 2007
From: "DIEGOI GOMEZ darkego21+/-yahoo.com" <owner-chemistry^server.ccl.net>
To: CCL
Subject: CCL:G: distribution of memory and disk in a G03 parallel job
Message-Id: <-35801-071211115912-31056-HFJhX14hVy6om0GUbdiRiw^server.ccl.net>
X-Original-From: DIEGOI GOMEZ <darkego21 . yahoo.com>
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Sent to CCL by: DIEGOI GOMEZ [darkego21 .. yahoo.com]
--0-261317432-1197392340=:67212
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Hi Pablo!

  I was runing some calculations on a cluster with GAUSSIAN03 with a parallel version, I think that my jobs were big, around 58 atoms of the first and second row and one transition metal atom. 
   
  the memory and processor requirements for this kind of job is big but never the disk requirements  were as huge as your say, the bigest output file was of 11.715KB and I suppose that the .chk was I little bigger. So while the output files are created on the same disk, the calculation process run on various processors and is possible that each node of the cluster used for the calculation put in its memory till the memory requirements had been satisfied. I used 96MW for the calculations. then I think that you don't need that disk space.
   
  best regards from Colombia.
   
  Diego Gómez.
     
"Pablo Echenique echenique.p:gmail.com" <owner-chemistry##ccl.net> wrote:
  
Sent to CCL by: "Pablo Echenique" [echenique.p]^[gmail.com]
Dear CCLers,

excuse me for my newbieness but I want to know whether or not the memory and, specially, disk requirements of a job are distributed among the machines if I launch it in a parallel rather than in serial way.

Coming down to an example, say I want to perform a CCSD single point energy calculation that requires 200GB of disk space to be run. If I launch the job in a machine with 100GB available space for the scratch folder, the job dies. But, what if I launch the same job, say, in a parallel way, to 4 machines with 60GB available space each? Will the disk requirements be split and the job will successfully end or will it die?

And what about RAM memory?

Thank you very much in advance for your help and best regards from Spain,

Pablo Echenique

-- 
Pablo Echenique

Instituto de Biocomputacin y
Fsica de los Sistemas Complejos (BIFI)

Departamento de Fsica Terica
Universidad de Zaragoza
Pedro Cerbuna 12, 50009 Zaragoza
Spain

Tel.: +34 976761260
Fax: +34 976761264

echenique.p_-_gmail.com
http://www.pabloechenique.comhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt---------------------------------
Looking for last minute shopping deals?  Find them fast with Yahoo! Search.
--0-261317432-1197392340=:67212
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<div>Hi Pablo!<BR></div>  <div>I was runing some calculations on a cluster with GAUSSIAN03&nbsp;with a&nbsp;parallel version, I think that my jobs were big, around 58 atoms&nbsp;of the first and second row and one transition metal atom.&nbsp;</div>  <div>&nbsp;</div>  <div>the memory and processor requirements&nbsp;for this kind of job is&nbsp;big but never the disk requirements&nbsp;&nbsp;were as huge as your&nbsp;say, the bigest output file was of 11.715KB and I suppose that the .chk was&nbsp;I little bigger. So while the output files&nbsp;are created on&nbsp;the same disk, the calculation process run on&nbsp;various processors and is possible that each node of the cluster used for the calculation put in its memory till the&nbsp;memory requirements had been satisfied. I used 96MW for the calculations. then I think that you don't need that disk space.</div>  <div>&nbsp;</div>  <div>best regards from Colombia.</div>  <div>&nbsp;</div>  <div>Diego Gómez.</div> 
 <div>&nbsp;&nbsp;&nbsp;<BR><B><I>"Pablo Echenique echenique.p:gmail.com" &lt;owner-chemistry##ccl.net&gt;</I></B> wrote:</div>  <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid"><BR>Sent to CCL by: "Pablo Echenique" [echenique.p]^[gmail.com]<BR>Dear CCLers,<BR><BR>excuse me for my newbieness but I want to know whether or not the memory and, specially, disk requirements of a job are distributed among the machines if I launch it in a parallel rather than in serial way.<BR><BR>Coming down to an example, say I want to perform a CCSD single point energy calculation that requires 200GB of disk space to be run. If I launch the job in a machine with 100GB available space for the scratch folder, the job dies. But, what if I launch the same job, say, in a parallel way, to 4 machines with 60GB available space each? Will the disk requirements be split and the job will successfully end or will it die?<BR><BR>And what about RAM
 memory?<BR><BR>Thank you very much in advance for your help and best regards from Spain,<BR><BR>Pablo Echenique<BR><BR>-- <BR>Pablo Echenique<BR><BR>Instituto de Biocomputacin y<BR>Fsica de los Sistemas Complejos (BIFI)<BR><BR>Departamento de Fsica Terica<BR>Universidad de Zaragoza<BR>Pedro Cerbuna 12, 50009 Zaragoza<BR>Spain<BR><BR>Tel.: +34 976761260<BR>Fax: +34 976761264<BR><BR>echenique.p_-_gmail.com<BR>http://www.pabloechenique.com<BR><BR><BR><BR<BR<BR<BR<BR><BR<BR>http://www.ccl.net/cgi-bin/ccl/send_ccl_message<BR><BR<BR>http://www.ccl.net/cgi-bin/ccl/send_ccl_message<BR><BR<BR>http://www.ccl.net/chemistry/sub_unsub.shtml<BR><BR<BR><BR<BR<BR><BR<BR><BR<BR>http://www.ccl.net/spammers.txt<BR><BR<BR><BR><BR></BLOCKQUOTE><BR><p>&#32;
      <hr size=1>Looking for last minute shopping deals? <a href="http://us.rd.yahoo.com/evt=51734/*http://tools.search.yahoo.com/newsearch/category.php?category=shopping"> 
Find them fast with Yahoo! Search.</a>
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From owner-chemistry@ccl.net Tue Dec 11 12:54:01 2007
From: "elsa costa elsa.costa*_*infarmed.pt" <owner-chemistry(!)server.ccl.net>
To: CCL
Subject: CCL:G: FW: [Fwd: Transition state optimization]
Message-Id: <-35802-071210061012-11316-Ufm1F5HKOx0D0MaBCE04uQ(!)server.ccl.net>
X-Original-From: "elsa costa" <elsa.costa!^!infarmed.pt>
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Sent to CCL by: "elsa costa" [elsa.costa.:.infarmed.pt]
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Dear sirs,

Can you help me ?

I would like to calculate and optimize the transition state of compound =
in the gaussview software. I used the funtions: OPT=3D(ModRedundant, TS) =
and Opt=3D(CalFC,TS) Freq, but exist the following error in both =
situations.

Error termination request processed by link 9999.ror termination request =
processed by link 9999.
> Error termination via Lnk1e in =
/opt/Gaussian_03-D.01-AN-pgi5.2-3/g03/l9999.exe at Fri Dec  7 16:44:29 =
2007

How can I resolve this problem ?

Many thanks,

Elsa Costa


-----Mensagem original-----
De: ccl]*[ccl.net [mailto:ccl]*[ccl.net]=20
Enviada: s=E1bado, 8 de Dezembro de 2007 02:16
Para: elsa costa
Assunto: [Fwd: Transition state optimization]

Dear Elsa,
You addressed your email to the CCL Administrator rather than CCL =
Subscribers. Please read the instructions available from CCL Home Page =
(top left navigation bar entry), or just use the Web Form available from =
CCL Home Page, or send it to chemistry]*[ccl.net Jan

---------------------------- Original Message =
----------------------------
Subject: Transition state optimization
> From:    "elsa costa" <elsa.costa]*[infarmed.pt>
Date:    Fri, December 7, 2007 9:17 am
To:      chemistry-request]*[ccl.net
-------------------------------------------------------------------------=
-




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From owner-chemistry@ccl.net Tue Dec 11 14:10:00 2007
From: "Joseph M Leonard jleonard42++gmail.com" <owner-chemistry[#]server.ccl.net>
To: CCL
Subject: CCL: Looking for simple conformation analysis tool
Message-Id: <-35803-071211140110-24619-SJ35gl5Imeg2A5y1+np5eA[#]server.ccl.net>
X-Original-From: "Joseph M Leonard" <jleonard42!^!gmail.com>
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Sent to CCL by: "Joseph M Leonard" [jleonard42=gmail.com]
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Folks, can anybody suggest an open-source conformational analysis program
that accepts a single structure, a small set of parameters and generates a
set of low-energy conformers.  It would have to include some kind of force
field, although it doesn't have to be complex...

Why do I want this?  We'd like to demonstrate how to connect compute codes
to GUI codes, and need something to provide as an example, along with the
interface, pre- and post-processing code required.  A one-stop shop as it
were.  This struck me as a pretty good prototype for much of the interface
work people need to do.

Thanks in advance!

Joe Leonard
jleonard42^^gmail.com

-- 
"That's a paradox.  Could blow a hole in the space-time continuum the size
of...  Well, actually the exact size of Belgium.  That's a bit undramatic,
isn't it...  Belgium?"

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Folks, can anybody suggest an open-source conformational analysis
program that accepts a single structure, a small set of parameters and
generates a set of low-energy conformers.&nbsp; It would have to include
some kind of force field, although it doesn&#39;t have to be complex...
<br><br>Why do I want this?&nbsp; We&#39;d like to demonstrate how to connect
compute codes to GUI codes, and need something to provide as an
example, along with the interface, pre- and post-processing code
required.&nbsp; A one-stop shop as it were.&nbsp; This struck me as a pretty good
prototype for much of the interface work people need to do.
<br><br>Thanks in advance!<br><br>Joe Leonard<br><a href="mailto:jleonard42^^gmail.com" target="_blank">jleonard42^^gmail.com</a><br clear="all"><br>-- <br>&quot;That&#39;s a paradox. &nbsp;Could blow a hole in the space-time continuum the size of... &nbsp;Well, actually the exact size of Belgium. &nbsp;That&#39;s a bit undramatic, isn&#39;t it... &nbsp;Belgium?&quot;
<br><br>

------=_Part_7782_21489550.1197396344197--


From owner-chemistry@ccl.net Tue Dec 11 15:18:00 2007
From: "Carlos Silva Lopez silva.-$-.chem.umn.edu" <owner-chemistry-$-server.ccl.net>
To: CCL
Subject: CCL:G: FW: [Fwd: Transition state optimization]
Message-Id: <-35804-071211141914-31703-XJqhZl2QNAfWPRksmtnE9g-$-server.ccl.net>
X-Original-From: Carlos Silva Lopez <silva a chem.umn.edu>
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Sent to CCL by: Carlos Silva Lopez [silva+/-chem.umn.edu]
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Dear Olga,

It looks like your calculation exceeded the max cycles of optimization,
you can increase that number with MaxCycle=200, for instance. It looks
to me also, but that could be a misinterpretation of your question, that
you would need to read a bit deeper how QM calculations work in general
if your goal is to publish your results.

Best regards

elsa costa elsa.costa*_*infarmed.pt wrote:
> Dear sirs,
>
> Can you help me ?
>
> I would like to calculate and optimize the transition state of compound in the gaussview software. I used the funtions: OPT=(ModRedundant, TS) and Opt=(CalFC,TS) Freq, but exist the following error in both situations.
>
> Error termination request processed by link 9999.ror termination request processed by link 9999.
>   
>> Error termination via Lnk1e in /opt/Gaussian_03-D.01-AN-pgi5.2-3/g03/l9999.exe at Fri Dec  7 16:44:29 2007
>>     
>
> How can I resolve this problem ?
>
> Many thanks,
>
> Elsa Costa
>
>
> -----Mensagem original-----
> De: ccl a ccl.net [mailto:ccl a ccl.net] 
> Enviada: sábado, 8 de Dezembro de 2007 02:16
> Para: elsa costa
> Assunto: [Fwd: Transition state optimization]
>
> Dear Elsa,
> You addressed your email to the CCL Administrator rather than CCL Subscribers. Please read the instructions available from CCL Home Page (top left navigation bar entry), or just use the Web Form available from CCL Home Page, or send it to chemistry a ccl.net Jan
>
> ---------------------------- Original Message ----------------------------
> Subject: Transition state optimization
>   
>> From:    "elsa costa" <elsa.costa a infarmed.pt>
>>     
> Date:    Fri, December 7, 2007 9:17 am
> To:      chemistry-request a ccl.net
> --------------------------------------------------------------------------
>
>
>
>   
>
> ------------------------------------------------------------------------
>
> Dear sirs,
>
> Can you help me ?
>
> I would like to calculate and optimize the transition state of
> compound in the gaussview software and I used the funtion:
> OPT=(ModRedundant, TS), but exist an error. How can I resolve this
> problem ?
>
> Many Thanks,
>
> Elsa Costa
>
>


--------------000307090908080301060907
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: 7bit

<!DOCTYPE html PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
  <meta content="text/html;charset=ISO-8859-1" http-equiv="Content-Type">
</head>
<body bgcolor="#ffffff" text="#000000">
Dear Olga,<br>
<br>
It looks like your calculation exceeded the max cycles of optimization,
you can increase that number with MaxCycle=200, for instance. It looks
to me also, but that could be a misinterpretation of your question,
that you would need to read a bit deeper how QM calculations work in
general if your goal is to publish your results.<br>
<br>
Best regards<br>
<br>
elsa costa elsa.costa*_*infarmed.pt wrote:
<blockquote
 cite="mid-id%233ky-35802-071210061012-11316-qg7wiMGDx65Y0TFj817OWw^_^server.ccl.net"
 type="cite">
  <pre wrap="">Dear sirs,

Can you help me ?

I would like to calculate and optimize the transition state of compound in the gaussview software. I used the funtions: OPT=(ModRedundant, TS) and Opt=(CalFC,TS) Freq, but exist the following error in both situations.

Error termination request processed by link 9999.ror termination request processed by link 9999.
  </pre>
  <blockquote type="cite">
    <pre wrap="">Error termination via Lnk1e in /opt/Gaussian_03-D.01-AN-pgi5.2-3/g03/l9999.exe at Fri Dec  7 16:44:29 2007
    </pre>
  </blockquote>
  <pre wrap=""><!---->
How can I resolve this problem ?

Many thanks,

Elsa Costa


-----Mensagem original-----
De: ccl a ccl.net [<a class="moz-txt-link-freetext" href="mailto:ccl">mailto:ccl</a> a ccl.net] 
Enviada: s&aacute;bado, 8 de Dezembro de 2007 02:16
Para: elsa costa
Assunto: [Fwd: Transition state optimization]

Dear Elsa,
You addressed your email to the CCL Administrator rather than CCL Subscribers. Please read the instructions available from CCL Home Page (top left navigation bar entry), or just use the Web Form available from CCL Home Page, or send it to chemistry a ccl.net Jan

---------------------------- Original Message ----------------------------
Subject: Transition state optimization
  </pre>
  <blockquote type="cite">
    <pre wrap="">From:    "elsa costa" &lt;elsa.costa a infarmed.pt&gt;
    </pre>
  </blockquote>
  <pre wrap=""><!---->Date:    Fri, December 7, 2007 9:17 am
To:      chemistry-request a ccl.net
--------------------------------------------------------------------------



  </pre>
  <br>
  <hr size="4" width="90%"><br>
  <meta http-equiv="Content-Type" content="text/html; ">
  <meta name="Generator" content="MS Exchange Server version 6.5.7638.1">
  <title>Transition state optimization</title>
<!-- Converted from text/plain format -->
  <p><font size="2">Dear sirs,<br>
  <br>
Can you help me ?<br>
  <br>
I would like to calculate and optimize the transition state of compound
in the gaussview software and I used the funtion: OPT=(ModRedundant,
TS), but exist an error. How can I resolve this problem ?<br>
  <br>
Many Thanks,<br>
  <br>
Elsa Costa<br>
  <br>
  <br>
  </font>
  </p>
</blockquote>
<br>
</body>
</html>

--------------000307090908080301060907--


From owner-chemistry@ccl.net Tue Dec 11 15:53:00 2007
From: "Shubin Liu shubin _ email.unc.edu" <owner-chemistry^server.ccl.net>
To: CCL
Subject: CCL: origin of ab initio
Message-Id: <-35805-071211090616-18488-aGysaQOCyA0HDksXHJj4Xw^server.ccl.net>
X-Original-From: Shubin Liu <shubin~~email.unc.edu>
Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed
Date: Tue, 11 Dec 2007 08:23:18 -0500 (EST)
MIME-Version: 1.0


Sent to CCL by: Shubin Liu [shubin[]email.unc.edu]

Hi Tommy,

I guess it's Bob Parr. Please take a look of this paper by him:

On the genesis of a theory. R.G. Parr, Int. J. Quantum Chem. 37, 
327-347 (1990).

OR this website:

http://www.quantum-chemistry-history.com/ParrGen1.htm

-Shubin
-----------------------------------------------------------------------------
Shubin Liu, Ph.D.

RENCI at UNC Chapel Hill
211 Manning Drive, CB# 3455         Email: shubin|a|email.unc.edu
Renaissance Computing Institute     Home Page: http://www.unc.edu/~shubin
University of North Carolina	    Tel  :     (919) 962-4032 (Office)
Chapel Hill, NC 27599-3455	    Fax  :     (919) 962-0441

     .oooO
      (   )   Oooo.
------\ (----(   )--------------------------------------------------------
        \O)    ) /
              (O/

On Mon, 10 Dec 2007, Tommy Ohyun Kwon ohyun.kwon _ chemistry.gatech.edu wrote:

>
> Sent to CCL by: Tommy Ohyun Kwon [ohyun.kwon . chemistry.gatech.edu]
> Dear CCLers;
> I would appreciate it if anyone could tell me who used the term of "ab initio
> calculations" first.
> Thank you very much for your kind attention.
>
> Best wishes,
>
> Tommy
>
>
> --
> Tommy Ohyun Kwon, Ph.D
> School of Chemistry and Biochemistry
> Georgia Institute of Technology
> Atlanta Georgia, 30332
> Email: ohyun.kwon]*[chemistry.gatech.edu>
>
>


From owner-chemistry@ccl.net Tue Dec 11 18:48:00 2007
From: "Jonathan Tennyson j.tennyson:ucl.ac.uk" <owner-chemistry.@.server.ccl.net>
To: CCL
Subject: CCL: Mathematical and Computational Methods in R-matrix Theory
Message-Id: <-35806-071211184421-4720-B3NBcWbz8mxnSOEpBNuh6w.@.server.ccl.net>
X-Original-From: Jonathan Tennyson <j.tennyson_-_ucl.ac.uk>
Content-Type: text/plain; format=flowed; charset=ISO-8859-1
Date: 11 Dec 2007 22:47:41 +0000
Mime-Version: 1.0


Sent to CCL by: Jonathan Tennyson [j.tennyson[a]ucl.ac.uk]
I am pleased to announce the publication by UK Collaborative 
Computational Project 2 on Continuum States of Atoms and Molecules of
the booklet:

"Mathematical and Computational Methods in R-matrix Theory"
Edited by Martin Plummer, Jimena D Gorfinkiel and Jonathan Tennyson

The booklet gives mini-review articles written by speakers at a workshop
with this name held at UCL in September 2007.

Copies are free on first come first served basis. To get a copy please
send an email to 
Christine Johnstone <christine.johnston(~)ucl.ac.uk>
Please include your full postal address.

The booklet can also be downloaded from:
http://www.tampa.phys.ucl.ac.uk/jonny/papers/booklet4.pdf

Jonathan Tennyson,
Department of Physics & Astronomy,    mailto:   j.tennyson(~)ucl.ac.uk
University College London,            Tel (work): +(44) 20 7679 7155
Gower Street,                         Tel (home): +(44) 20 8340 9225
London   WC1E 6BT, UK                 Fax (if you must): +(44) 20 7679 7145
http://www.tampa.phys.ucl.ac.uk/jonny
 
For information on my newly published book
ASTRONOMICAL SPECTROSCOPY
An Introduction to the Atomic and Molecular Physics of Astronomical Spectra
see http://www.worldscibooks.com/physics/p371.html


From owner-chemistry@ccl.net Tue Dec 11 21:46:01 2007
From: "Arthur computationalboy^-^gmail.com" <owner-chemistry(~)server.ccl.net>
To: CCL
Subject: CCL: Looking for simple conformation analysis tool
Message-Id: <-35807-071211213117-30218-VNC8NBRcYCNG1/5h8oTS9w(~)server.ccl.net>
X-Original-From: "Arthur"<computationalboy . gmail.com>
Content-Type: multipart/alternative; 
	boundary="----=_NextPart_07121209240784325878455_002"
Date: Wed, 12 Dec 2007 09:24:18 +0800
MIME-Version: 1.0


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From owner-chemistry@ccl.net Tue Dec 11 23:01:00 2007
From: "Alexander Hoepker achoepker{=}gmail.com" <owner-chemistry=-=server.ccl.net>
To: CCL
Subject: CCL:G: FW: [Fwd: Transition state optimization]
Message-Id: <-35808-071211161938-9616-awZ5rdvj64/YFBWLUi5GWA=-=server.ccl.net>
X-Original-From: "Alexander Hoepker" <achoepker+/-gmail.com>
Content-Type: multipart/alternative; 
	boundary="----=_Part_25226_23078294.1197404586434"
Date: Tue, 11 Dec 2007 15:23:06 -0500
MIME-Version: 1.0


Sent to CCL by: "Alexander Hoepker" [achoepker]|[gmail.com]

------=_Part_25226_23078294.1197404586434
Content-Type: text/plain; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable
Content-Disposition: inline

Dear Elsa,

When using modredundant, be sure that you have entered the constraints in
the proper format after the coordinate input:
coordinates
[space]
r1 r2 F

Also, be sure to use CalcFC (no CalFC).

two input suggestions that have worked very well for me:

Opt=3D(TS, noeigentest, ModRedundant, EstmFC) Freq Test


Opt=3D(TS, noeigentest, CalcFC), Freq Test

Hope this helps
Alex


On Dec 10, 2007 5:39 AM, elsa costa elsa.costa*_*infarmed.pt <
owner-chemistry###ccl.net> wrote:

> Dear sirs,
>
> Can you help me ?
>
> I would like to calculate and optimize the transition state of compound i=
n
> the gaussview software. I used the funtions: OPT=3D(ModRedundant, TS) and
> Opt=3D(CalFC,TS) Freq, but exist the following error in both situations.
>
> Error termination request processed by link 9999.ror termination request
> processed by link 9999.
> > Error termination via Lnk1e in /opt/Gaussian_03-D.01-AN-pgi5.2-3/g03/l9=
999.exe
> at Fri Dec  7 16:44:29 2007
>
> How can I resolve this problem ?
>
> Many thanks,
>
> Elsa Costa
>
>
> -----Mensagem original-----
> De: ccl a ccl.net [mailto:ccl a ccl.net]
> Enviada: s=E1bado, 8 de Dezembro de 2007 02:16
> Para: elsa costa
> Assunto: [Fwd: Transition state optimization]
>
> Dear Elsa,
> You addressed your email to the CCL Administrator rather than CCL
> Subscribers. Please read the instructions available from CCL Home Page (t=
op
> left navigation bar entry), or just use the Web Form available from CCL H=
ome
> Page, or send it to chemistry a ccl.net Jan
>
> ---------------------------- Original Message ---------------------------=
-
> Subject: Transition state optimization
> > From:    "elsa costa" <elsa.costa a infarmed.pt>
> Date:    Fri, December 7, 2007 9:17 am
> To:      chemistry-request a ccl.net
> -------------------------------------------------------------------------=
-
>
>
>
>

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<div>Dear Elsa,</div><div><br class=3D"webkit-block-placeholder"></div>When=
 using modredundant, be sure that you have entered the constraints in the p=
roper format after the coordinate input:<div><br class=3D"webkit-block-plac=
eholder">
</div><div>coordinates</div><div>[space]</div><div>r1 r2 F</div><div><br cl=
ass=3D"webkit-block-placeholder"></div><div>Also, be sure to use CalcFC (no=
 CalFC).</div><div><br class=3D"webkit-block-placeholder"></div><div>two in=
put suggestions that have worked very well for me:
</div><div><br class=3D"webkit-block-placeholder"></div><div>Opt=3D(TS, noe=
igentest, ModRedundant, EstmFC) Freq Test</div><div><br class=3D"webkit-blo=
ck-placeholder"></div><div><br></div><div>Opt=3D(TS, noeigentest, CalcFC), =
Freq Test
<br><br></div><div>Hope this helps</div><div>Alex</div><div><br class=3D"we=
bkit-block-placeholder"></div><div><br><div class=3D"gmail_quote">On Dec 10=
, 2007 5:39 AM, elsa costa elsa.costa*_*infarmed.pt &lt;<a href=3D"mailto:o=
wner-chemistry###ccl.net">
owner-chemistry###ccl.net</a>&gt; wrote:<br><blockquote class=3D"gmail_quote"=
 style=3D"margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">D=
ear sirs,<br><br>Can you help me ?<br><br>I would like to calculate and opt=
imize the transition state of compound in the gaussview software. I used th=
e funtions: OPT=3D(ModRedundant, TS) and Opt=3D(CalFC,TS) Freq, but exist t=
he following error in both situations.
<br><br>Error termination request processed by link 9999.ror termination re=
quest processed by link 9999.<br>&gt; Error termination via Lnk1e in /opt/G=
aussian_03-D.01-AN-pgi5.2-3/g03/l9999.exe at Fri Dec &nbsp;7 16:44:29 2007<=
br>
<br>How can I resolve this problem ?<br><br>Many thanks,<br><br>Elsa Costa<=
br><br><br>-----Mensagem original-----<br>De: ccl a <a href=3D"http://ccl.n=
et" target=3D"_blank">ccl.net</a> [mailto:<a href=3D"mailto:ccl">ccl</a> a =
<a href=3D"http://ccl.net" target=3D"_blank">
ccl.net</a>]<br>Enviada: s=E1bado, 8 de Dezembro de 2007 02:16<br>Para: els=
a costa<br>Assunto: [Fwd: Transition state optimization]<br><br>Dear Elsa,<=
br>You addressed your email to the CCL Administrator rather than CCL Subscr=
ibers. Please read the instructions available from CCL Home Page (top left =
navigation bar entry), or just use the Web Form available from CCL Home Pag=
e, or send it to chemistry a=20
<a href=3D"http://ccl.net" target=3D"_blank">ccl.net</a> Jan<br><br>-------=
--------------------- Original Message ----------------------------<br>Subj=
ect: Transition state optimization<br>&gt; From: &nbsp; &nbsp;&quot;elsa co=
sta&quot; &lt;
elsa.costa a <a href=3D"http://infarmed.pt" target=3D"_blank">infarmed.pt</=
a>&gt;<br>Date: &nbsp; &nbsp;Fri, December 7, 2007 9:17 am<br>To: &nbsp; &n=
bsp; &nbsp;chemistry-request a <a href=3D"http://ccl.net" target=3D"_blank"=
>ccl.net</a><br>-----------------------------------------------------------=
---------------
<br><br><br><br></blockquote></div><br></div>

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