From owner-chemistry@ccl.net Thu Nov 11 00:52:00 2010
From: "Sayan Mondal sayanmondal.ncbs%a%gmail.com" <owner-chemistry],[server.ccl.net>
To: CCL
Subject: CCL:G: Thermochemistry calculations
Message-Id: <-43136-101111005052-7995-zhVDxiQdsVfV4ii5VEe1zA],[server.ccl.net>
X-Original-From: Sayan Mondal <sayanmondal.ncbs- -gmail.com>
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Date: Thu, 11 Nov 2010 11:20:45 +0530
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Sent to CCL by: Sayan Mondal [sayanmondal.ncbs%x%gmail.com]
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Hi Hamdy,
For detailed description of computing deltaG, deltaH and deltaS from a
gaussian frequency job, take a look to the gaussian official document :
"Thermochemistry in Gaussian" at
http://www.gaussian.com/g_whitepap/thermo.htm
sayan
On Thu, Nov 11, 2010 at 3:16 AM, Hamdy El Sheshtawy h.elsheshtawy a
jacobs-university.de <owner-chemistry^-^ccl.net> wrote:
>
> Sent to CCL by: Hamdy El Sheshtawy [h.elsheshtawy]![jacobs-university.de]
> Dear all,
> I am doing solvent effect calculations with B3LYP/6-311G** on radicals and
> I want to know how to extract the Delta G and DH and DS solvations
>
>> from the frequency output.
>>
>
> For eample in the output file I have these informations:
>
> Zero-point correction= 0.288623
> (Hartree/Particle)
> Thermal correction to Energy= 0.303786
> Thermal correction to Enthalpy= 0.304731
> Thermal correction to Gibbs Free Energy= 0.243475
> Sum of electronic and zero-point Energies= -657.083380
> Sum of electronic and thermal Energies= -657.068216
> Sum of electronic and thermal Enthalpies= -657.067272
> Sum of electronic and thermal Free Energies= -657.128527
>
> E (Thermal) CV S
> KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
> Total 190.629 57.627 128.923
> Electronic 0.000 0.000 1.377
> Translational 0.889 2.981 41.889
> Rotational 0.889 2.981 32.465
> Vibrational 188.851 51.665 53.191
>
>
> best
> Hamdyhttp://www.ccl.net/chemistry/sub_unsub.shtml>
> Job: http://www.ccl.net/jobsConferences:
> http://server.ccl.net/chemistry/announcements/conferences/>
>
>
--
Sayan Mondal
Graduate Student
Dr. Mrinalini Puranik's Lab
National Centre for Biological Sciences, TIFR
Bangalore - 560065
INDIA
Ph: +91-080-2366 6161
Fax: +91-080-2363 6662
--001485f85afa16d5d00494c08e55
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Hi Hamdy,<br><br>For detailed description of computing deltaG, deltaH and d=
eltaS from a gaussian frequency job, take a look to the gaussian official d=
ocument :<font><font><br>"Thermochemistry in Gaussian"</font></fo=
nt> at=A0 <a href=3D"http://www.gaussian.com/g_whitepap/thermo.htm">http://=
www.gaussian.com/g_whitepap/thermo.htm</a><br>
<br>sayan<br><br><div class=3D"gmail_quote">On Thu, Nov 11, 2010 at 3:16 AM=
, Hamdy El Sheshtawy h.elsheshtawy a <a href=3D"http://jacobs-university.de=
">jacobs-university.de</a> <span dir=3D"ltr"><<a href=3D"mailto:owner-ch=
emistry^-^ccl.net">owner-chemistry^-^ccl.net</a>></span> wrote:<br>
<blockquote class=3D"gmail_quote" style=3D"border-left: 1px solid rgb(204, =
204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><br>
Sent to CCL by: Hamdy El Sheshtawy [h.elsheshtawy]![<a href=3D"http://jacob=
s-university.de" target=3D"_blank">jacobs-university.de</a>]<br>
Dear all,<br>
I am doing solvent effect calculations with B3LYP/6-311G** on radicals and =
I want to know how to extract the Delta G and DH and DS solvations <br>
<blockquote class=3D"gmail_quote" style=3D"border-left: 1px solid rgb(204, =
204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
> from the frequency output.<br>
</blockquote>
<br>
For eample in the output file I have these informations:<br>
<br>
=A0Zero-point correction=3D =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=
=A0 0.288623 (Hartree/Particle)<br>
=A0Thermal correction to Energy=3D =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00=
.303786<br>
=A0Thermal correction to Enthalpy=3D =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.3=
04731<br>
=A0Thermal correction to Gibbs Free Energy=3D =A0 =A0 =A0 =A0 0.243475<br>
=A0Sum of electronic and zero-point Energies=3D =A0 =A0 =A0 =A0 =A0 -657.08=
3380<br>
=A0Sum of electronic and thermal Energies=3D =A0 =A0 =A0 =A0 =A0 =A0 =A0-65=
7.068216<br>
=A0Sum of electronic and thermal Enthalpies=3D =A0 =A0 =A0 =A0 =A0 =A0-657.=
067272<br>
=A0Sum of electronic and thermal Free Energies=3D =A0 =A0 =A0 =A0 -657.1285=
27<br>
<br>
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 E (Thermal) =A0 =A0 =A0 =A0 =A0 =
=A0 CV =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0S<br>
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0KCal/Mol =A0 =A0 =A0 =A0Cal/Mol=
-Kelvin =A0 =A0Cal/Mol-Kelvin<br>
=A0Total =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0190.629 =A0 =A0 =A0 =A0 =A0 =A0=
57.627 =A0 =A0 =A0 =A0 =A0 =A0128.923<br>
=A0Electronic =A0 =A0 =A0 =A0 =A0 =A0 =A0 0.000 =A0 =A0 =A0 =A0 =A0 =A0 =A0=
0.000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.377<br>
=A0Translational =A0 =A0 =A0 =A0 =A0 =A00.889 =A0 =A0 =A0 =A0 =A0 =A0 =A02.=
981 =A0 =A0 =A0 =A0 =A0 =A0 41.889<br>
=A0Rotational =A0 =A0 =A0 =A0 =A0 =A0 =A0 0.889 =A0 =A0 =A0 =A0 =A0 =A0 =A0=
2.981 =A0 =A0 =A0 =A0 =A0 =A0 32.465<br>
=A0Vibrational =A0 =A0 =A0 =A0 =A0 =A0188.851 =A0 =A0 =A0 =A0 =A0 =A0 51.66=
5 =A0 =A0 =A0 =A0 =A0 =A0 53.191<br>
<br>
<br>
best<br>
Hamdy<br>
<br>
<br>
<br>
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<br>
<br>
</blockquote></div><br><br clear=3D"all"><br>-- <br>Sayan Mondal<br>Graduat=
e Student<br>Dr. Mrinalini Puranik's Lab<br>National Centre for Biologi=
cal Sciences, TIFR<br>Bangalore - 560065<br>INDIA<br>Ph:=A0 +91-080-2366 61=
61<br>
Fax: +91-080-2363 6662<br><br>
--001485f85afa16d5d00494c08e55--
From owner-chemistry@ccl.net Thu Nov 11 08:44:01 2010
From: "baljinder grewal baljinder7]^[gmail.com" <owner-chemistry],[server.ccl.net>
To: CCL
Subject: CCL:G: HOMA analysis
Message-Id: <-43137-101110231549-27856-WRm2YYiWJMwmphgBQh3pkQ],[server.ccl.net>
X-Original-From: "baljinder grewal" <baljinder7!=!gmail.com>
Date: Wed, 10 Nov 2010 23:15:40 -0500
Sent to CCL by: "baljinder grewal" [baljinder7%a%gmail.com]
Dear all,
I need to quantify the extent of -electron delocalization of series of compound.In literature it is reported to be done by HOMA (harmonic oscillator measure of aromaticity) analysis using gaussian software , but method to do same is not reported .Kindly suggest any keyword or specific tutorial i have to refer .
Thanks in advance
From owner-chemistry@ccl.net Thu Nov 11 09:18:00 2010
From: "Toomas Tamm tt-ccl2||yki.ttu.ee" <owner-chemistry^_^server.ccl.net>
To: CCL
Subject: CCL: G95 compiler issue
Message-Id: <-43138-101111090429-32167-RpW1TXXOhVhPF5hZTHDWGg^_^server.ccl.net>
X-Original-From: Toomas Tamm <tt-ccl2_+_yki.ttu.ee>
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Date: Thu, 11 Nov 2010 16:03:21 +0200
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Sent to CCL by: Toomas Tamm [tt-ccl2],[yki.ttu.ee]
Hello John,
> Sent to CCL by: John McKelvey [jmmckel^^^gmail.com]
> I am trying to compile a code which the second routine is called with
> an argument such as 'second(integer)'.. At *compile* timeG95
> complains that this is not standard..
Unlike C and many other languages, where you can redefine, eg sin(x) to
return whatever value you please, Fortran has the notion of intrinsic
functions: sin(x) always returns the sine of the argument and the
compiler with complain if you try to provide your own implementation of
function sin(x).
Thus the question comes down to whether second(i) is defined as
intrinsic in Fortran 95 standard. If it is, your program violates the
standard and a different name for the function should be chosen. If it
is not, there may be other solutions, up to filing a bug report against
the compiler.
--
Toomas Tamm e-mail: tt-ccl2 (at) kky . ttu . ee
Chair of Inorganic Chemistry voice: INT+372-620-2810
Tallinn University of Technology fax: INT+372-620-2828
Ehitajate tee 5, EE-19086 Tallinn, Estonia http://www.kk.ttu.ee/toomas/
From owner-chemistry@ccl.net Thu Nov 11 10:22:00 2010
From: "neeraj misra neerajmisra^hotmail.com" <owner-chemistry/a\server.ccl.net>
To: CCL
Subject: CCL: Structure and property
Message-Id: <-43139-101111101848-24499-eHfa3kw6oqYy1fFTFAObag/a\server.ccl.net>
X-Original-From: "neeraj misra" <neerajmisra[*]hotmail.com>
Date: Thu, 11 Nov 2010 10:18:47 -0500
Sent to CCL by: "neeraj misra" [neerajmisra]=[hotmail.com]
DEAR CCLER'S
I AM WORKING ON TWO ANALOGUES OF A BIOMOLECULE, AND I WONDER HOW TO RELATE/CALCULATE THE STRUCTURAL PROPERTIES(USING DFT) WITH ITS BIOACTIVITY.CAN THE BIOACTIVITY BE RELATED/INTERPRETED IN TERMS OF RESULTS OBTAINED BY QUANTUM CHEMICAL CALCULATIONS(DFT).ANY SUGGESTION IN THIS REGARD WOULD BE GREATLY APPRECIATED.
REGARDS
NEERAJ
From owner-chemistry@ccl.net Thu Nov 11 11:10:00 2010
From: "Antonio Chana achana _ iqfr.csic.es" <owner-chemistry .. server.ccl.net>
To: CCL
Subject: CCL: Structure and property
Message-Id: <-43140-101111110754-19680-zgnCPK5oXeBrT8x/ROY91w .. server.ccl.net>
X-Original-From: Antonio Chana <achana=-=iqfr.csic.es>
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Date: Thu, 11 Nov 2010 17:05:53 +0100
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Sent to CCL by: Antonio Chana [achana ~ iqfr.csic.es]
Dear Neeraj,
that's actually the underlying idea of any SAR or -getting quantitative-
QSAR study. Basically you must calculate any property you can think of
(in your case usingDFT, although why being so close minded?), and
checking wether there are any correlation between the properties you
obtained and the bioactivity.
So the answer is yes, you can do it. Inet is plenty of information about
such approaches.
Regards,
Antonio
El 11/11/2010 16:18, neeraj misra neerajmisra^hotmail.com escribi�:
> Sent to CCL by: "neeraj misra" [neerajmisra]=[hotmail.com]
> DEAR CCLER'S
> I AM WORKING ON TWO ANALOGUES OF A BIOMOLECULE, AND I WONDER HOW TO RELATE/CALCULATE THE STRUCTURAL PROPERTIES(USING DFT) WITH ITS BIOACTIVITY.CAN THE BIOACTIVITY BE RELATED/INTERPRETED IN TERMS OF RESULTS OBTAINED BY QUANTUM CHEMICAL CALCULATIONS(DFT).ANY SUGGESTION IN THIS REGARD WOULD BE GREATLY APPRECIATED.
>
> REGARDS
> NEERAJ>
>
>
From owner-chemistry@ccl.net Thu Nov 11 11:44:00 2010
From: "John McKelvey jmmckel(!)gmail.com" <owner-chemistry~~server.ccl.net>
To: CCL
Subject: CCL: G95 compiler issue
Message-Id: <-43141-101111112923-28720-l5oLo9itXFejfOI0sVxG8w~~server.ccl.net>
X-Original-From: John McKelvey <jmmckel/a\gmail.com>
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Date: Thu, 11 Nov 2010 11:29:14 -0500
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Sent to CCL by: John McKelvey [jmmckel,+,gmail.com]
Toomas,
Good point!
John
On Thu, Nov 11, 2010 at 9:03 AM, Toomas Tamm tt-ccl2||yki.ttu.ee
<owner-chemistry=-=ccl.net> wrote:
>
> Sent to CCL by: Toomas Tamm [tt-ccl2],[yki.ttu.ee]
> Hello John,
>
>> Sent to CCL by: John McKelvey [jmmckel^^^gmail.com]
>
>> I am trying to compile a code which the second routine is called with
>> an argument such as 'second(integer)'.. �At *compile* timeG95
>> complains that this is not standard..
>
> Unlike C and many other languages, where you can redefine, eg sin(x) to
> return whatever value you please, Fortran has the notion of intrinsic
> functions: sin(x) always returns the sine of the argument and the
> compiler with complain if you try to provide your own implementation of
> function sin(x).
>
> Thus the question comes down to whether second(i) is defined as
> intrinsic in Fortran 95 standard. If it is, your program violates the
> standard and a different name for the function should be chosen. If it
> is not, there may be other solutions, up to filing a bug report against
> the compiler.
>
> --
> Toomas Tamm � � � � � � � � � � � � � � � � e-mail: tt-ccl2 (at) kky . ttu . ee
> Chair of Inorganic Chemistry � � � � � � � �voice: �INT+372-620-2810
> Tallinn University of Technology � � � � � �fax: � �INT+372-620-2828
> Ehitajate tee 5, EE-19086 Tallinn, Estonia �http://www.kk.ttu.ee/toomas/> � � �http://www.ccl.net/cgi-bin/ccl/send_ccl_message> � � �http://www.ccl.net/cgi-bin/ccl/send_ccl_message> � � �http://www.ccl.net/chemistry/sub_unsub.shtml> � � �http://www.ccl.net/spammers.txt>
>
>
--
John McKelvey
10819 Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel=-=gmail.com
From owner-chemistry@ccl.net Thu Nov 11 12:20:00 2010
From: "Eduard Matito ematito!=!gmail.com" <owner-chemistry^^server.ccl.net>
To: CCL
Subject: CCL:G: HOMA analysis
Message-Id: <-43142-101111100552-15576-3m8AiSjCiSy584UCtvCixg^^server.ccl.net>
X-Original-From: Eduard Matito <ematito_-_gmail.com>
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Date: Thu, 11 Nov 2010 16:05:39 +0100
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Sent to CCL by: Eduard Matito [ematito%a%gmail.com]
I'm afraid HOMA it's not implemented in Gaussian, but its calculation
can be done
on the back of an envelope, you only need distances and few constants.
This topic was already discussed in CCL. See e.g.:
http://www.ccl.net/cgi-bin/ccl/message-new?2009+05+11+010
Eduard
On Nov 11, 2010, at 5:15 AM, baljinder grewal baljinder7]^[gmail.com
wrote:
>
> Sent to CCL by: "baljinder grewal" [baljinder7%a%gmail.com]
> Dear all,
> I need to quantify the extent of -electron delocalization of series
> of compound.In literature it is reported to be done by HOMA
> (harmonic oscillator measure of aromaticity) analysis using gaussian
> software , but method to do same is not reported .Kindly suggest any
> keyword or specific tutorial i have to refer .
>
> Thanks in advance
>
>
>
> -= This is automatically added to each message by the mailing script
> =-
> To recover the email address of the author of the message, please
> change> Conferences: http://server.ccl.net/chemistry/announcements/
> conferences/>
>
--
Eduard Matito
Postdoctoral researcher
Institute of Physics
University of Szczecin
Wielkopolska 15
70451 Szczecin (Poland)
Phone: +48914441436
http://ematito.webs.com
From owner-chemistry@ccl.net Thu Nov 11 12:55:00 2010
From: "Vishal Kohli vishal.kohli:_:hotmail.com" <owner-chemistry.@.server.ccl.net>
To: CCL
Subject: CCL: Reforming Dimer
Message-Id: <-43143-101111101219-20051-pwHVnsQ1wdUfLvs+wm89Fg.@.server.ccl.net>
X-Original-From: "Vishal Kohli" <vishal.kohli#,#hotmail.com>
Date: Thu, 11 Nov 2010 10:12:17 -0500
Sent to CCL by: "Vishal Kohli" [vishal.kohli.%%.hotmail.com]
Hi guys,
I have a crystal structure of a molecule however it is only the monomer and was wondering if anyone knew of a program that would help me to reform the homodimer,
thanks
Vishal
From owner-chemistry@ccl.net Thu Nov 11 13:59:00 2010
From: "Jamin Krinsky jamink{:}berkeley.edu" <owner-chemistry]-[server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian03 error: GetSCM: Allocation for FCRed failed:
Message-Id: <-43144-101111135759-30713-y0D4BI40JjXGfxSJOgfOcA]-[server.ccl.net>
X-Original-From: Jamin Krinsky <jamink,+,berkeley.edu>
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Date: Thu, 11 Nov 2010 10:57:50 -0800
MIME-Version: 1.0
Sent to CCL by: Jamin Krinsky [jamink++berkeley.edu]
Dear Maciej,
The keywords you are using specify the maximum amount of disk space,
but the error message looks like you are out of memory. You should
specify in the %mem section something a little less than the physical
memory you have on your system. For example, if you are running on a
computer (or cluster node) that has 8GB of RAM, you could specify
something like %mem=7GB. If the job still fails it means that your
system does not have enough installed memory to do the size of job you
are trying, although a transition state search (assuming it's DFT?)
should run fine any modern system.
Hope this helps.
Jamin
On Wed, Nov 10, 2010 at 5:49 AM, Maciej Maslyk
maciejmarcin.maslyk:ceu.es <owner-chemistry[a]ccl.net> wrote:
>
> Sent to CCL by: "Maciej �Maslyk" [maciejmarcin.maslyk+/-ceu.es]
>
>
> Hi, I got this error doing QST3 with G03. Even if I put MaxDisc=10GB or 100GB and %RWF=loc1,size1,loc2,size2, the problem still appears. Help, please!
>
> GetSCM: Allocation for FCRed failed:
> Core=-2041361480 Need=241511221 GauSpace=2012942344 MaxMem=268435456 Avail=238352522.
> Error termination via Lnk1e in /usr/local/g03/l716.exe at Tue Nov 2 17:16:45 2010.
> Job cpu time: 0 days 5 hours 47 minutes 27.7 seconds.
> File lengths (MBytes): RWF= 1793 Int= 0 D2E= 0 Chk= 154 Scr= 1> � � �http://www.ccl.net/cgi-bin/ccl/send_ccl_message> � � �http://www.ccl.net/cgi-bin/ccl/send_ccl_message> � � �http://www.ccl.net/chemistry/sub_unsub.shtml> � � �http://www.ccl.net/spammers.txt>
>
>
From owner-chemistry@ccl.net Thu Nov 11 16:12:00 2010
From: "Soren Eustis soreneustis[-]gmail.com" <owner-chemistry * server.ccl.net>
To: CCL
Subject: CCL: Reforming Dimer
Message-Id: <-43145-101111154128-16883-n006ofG+K5qW+zu613JYww * server.ccl.net>
X-Original-From: Soren Eustis <soreneustis#gmail.com>
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charset=us-ascii
Date: Thu, 11 Nov 2010 21:41:53 +0100
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Sent to CCL by: Soren Eustis [soreneustis]*[gmail.com]
The monomer you see is from a crystal, therefore the dimer would have to be the same geometry. A simple method would be to perform a simulated annealing with two frozen monomers. Of course, solid state structures may or may not be realistic for your analysis.
Regards,
Soren
>
From owner-chemistry@ccl.net Thu Nov 11 20:09:00 2010
From: "jacqueline cawthray jcawth01:+:gmail.com" <owner-chemistry-.-server.ccl.net>
To: CCL
Subject: CCL:G: Reading fchk files in gv 3.0
Message-Id: <-43146-101111200815-14766-w7cKBpxAa3daA/RbQ5k0ow-.-server.ccl.net>
X-Original-From: "jacqueline cawthray" <jcawth01||gmail.com>
Date: Thu, 11 Nov 2010 20:08:14 -0500
Sent to CCL by: "jacqueline cawthray" [jcawth01##gmail.com]
Hi
I have g09 optimization jobs run on a remote computer and want to view the results (particularly surfaces) using Gaussview 3.0 on Ubuntu on a local computer. I have tried reading the file.chk directly but get the error "can't find the formchk utility". It is there but I'm not sure how to go about this.
I have also tried converting the file.chk to file.fchk using either g09 or g03. Using g03 generates an error writing the fchk file and using g09, gview won't open it.
Thanks for your time.
Regards
JC
From owner-chemistry@ccl.net Thu Nov 11 20:44:00 2010
From: "Close, David M. CLOSED a mail.etsu.edu" <owner-chemistry _ server.ccl.net>
To: CCL
Subject: CCL:G: Reading fchk files in gv 3.0
Message-Id: <-43147-101111203816-8825-E0jsM/jVCD+fGuMzwRm/9w _ server.ccl.net>
X-Original-From: "Close, David M." <CLOSED=mail.etsu.edu>
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Date: Fri, 12 Nov 2010 01:37:58 +0000
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Sent to CCL by: "Close, David M." [CLOSED]=[mail.etsu.edu]
Jacqueline:
This topic was discussed on the CCL just 1-2 months ago. I seem to recall that there were several solutions offered. One solution was to generate the .fchk file in the actual calculation by adding the keyword formcheck on the command line. Also someone mentioned that G03 may not be able to convert a check file generated by G09. So you could do a quick check at try to generate the 'fchk file on the remote computer, and then see if you can read it locally.
Regards, Dave Close.
-----Original Message-----
> From: owner-chemistry+closed==etsu.edu*o*ccl.net [mailto:owner-chemistry+closed==etsu.edu*o*ccl.net] On Behalf Of jacqueline cawthray jcawth01:+:gmail.com
Sent: Thursday, November 11, 2010 8:08 PM
To: Close, David M.
Subject: CCL:G: Reading fchk files in gv 3.0
Sent to CCL by: "jacqueline cawthray" [jcawth01##gmail.com]
Hi
I have g09 optimization jobs run on a remote computer and want to view the results (particularly surfaces) using Gaussview 3.0 on Ubuntu on a local computer. I have tried reading the file.chk directly but get the error "can't find the formchk utility". It is there but I'm not sure how to go about this.
I have also tried converting the file.chk to file.fchk using either g09 or g03. Using g03 generates an error writing the fchk file and using g09, gview won't open it.
Thanks for your time.
Regards
JChttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt
From owner-chemistry@ccl.net Thu Nov 11 22:54:00 2010
From: "irfan ahmad irfaahmad.^_^.gmail.com" <owner-chemistry^_^server.ccl.net>
To: CCL
Subject: CCL: Reforming Dimer
Message-Id: <-43148-101111224608-28711-jESpMT0ZB3KDTh5oF+Kefw^_^server.ccl.net>
X-Original-From: irfan ahmad <irfaahmad!A!gmail.com>
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Date: Thu, 11 Nov 2010 19:45:59 -0800
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Sent to CCL by: irfan ahmad [irfaahmad ~ gmail.com]
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You can use Mercury software and open crystal structure there, then click
the packing. You will get its packing, after that you can select dimer from
the packing.
Dr. IRFAN AHMAD
On Thu, Nov 11, 2010 at 7:12 AM, Vishal Kohli vishal.kohli:_:hotmail.com <
owner-chemistry,ccl.net> wrote:
>
> Sent to CCL by: "Vishal Kohli" [vishal.kohli.,.hotmail.com]
> Hi guys,
> I have a crystal structure of a molecule however it is only the monomer
> and was wondering if anyone knew of a program that would help me to reform
> the homodimer,
>
>
> thanks
> Vishal>
>
>
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<div>You can use Mercury software and open crystal structure there, then cl=
ick the packing. You will get its packing, after that you can select dimer =
> from the packing.<br></div>
<div>Dr. IRFAN AHMAD<br></div>
<div class=3D"gmail_quote">On Thu, Nov 11, 2010 at 7:12 AM, Vishal Kohli vi=
shal.kohli:_:<a href=3D"http://hotmail.com">hotmail.com</a> <span dir=3D"lt=
r"><<a href=3D"mailto:owner-chemistry,ccl.net">owner-chemistry,ccl.net</=
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<blockquote style=3D"BORDER-LEFT: #ccc 1px solid; MARGIN: 0px 0px 0px 0.8ex=
; PADDING-LEFT: 1ex" class=3D"gmail_quote"><br>Sent to CCL by: "Vishal=
=A0Kohli" [vishal.kohli.,.<a href=3D"http://hotmail.com/" target=3D"_=
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Hi guys,<br>I have a crystal structure of a molecule however it is only the=
monomer =A0and was wondering if anyone knew of a program that would help m=
e to reform the homodimer,<br><br><br>thanks<br>Vishal<br><br><br><br>-=3D =
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