From owner-chemistry@ccl.net Mon Sep 26 04:37:00 2011 From: "Toomas Tamm tt-ccl2!A!yki.ttu.ee" To: CCL Subject: CCL:G: High virial ratio Message-Id: <-45518-110926043408-21855-uRlgOZSmmZU8pBEASO4SAQ#%#server.ccl.net> X-Original-From: Toomas Tamm Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Mon, 26 Sep 2011 11:33:36 +0300 Mime-Version: 1.0 Sent to CCL by: Toomas Tamm [tt-ccl2..yki.ttu.ee] On Fri, 2011-09-23 at 23:57 -0400, Sandhya Rai sandhyachemistry30*o*gmail.com wrote: > I am studying metal interactions with biomolecules. Some times I get > very high virial ratio like 4.09 etc. The frequency values are all > real and the output structures are also fine. Can any one suggest me > what might be going wrong. The metal I use is gold You do not say what method, basis set, or software you use, but assuming you use DFT with some common software such as Gaussian, you (or the software) probably have selected a pseudopotential (ECP) containing basis set for gold. If this is the case, the virial theorem indeed does not hold for your system. For an explanation, see, for example, http://www.ccl.net/cgi-bin/ccl/message-new?1997+01+30+016 -- 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 Mon Sep 26 05:12:00 2011 From: "Krati Joshi kjjulie.joshi[#]gmail.com" To: CCL Subject: CCL:G: memory problem in ONIOM calculations Message-Id: <-45519-110926015711-18162-xh3hOv/sIgYgiUQ1f7EwCQ.@.server.ccl.net> X-Original-From: "Krati Joshi" Date: Mon, 26 Sep 2011 01:56:52 -0400 Sent to CCL by: "Krati Joshi" [kjjulie.joshi{:}gmail.com] Dear all, I am performing 2 and 3 layer ONIOM calculations with following model using Gaussian 09. I am giving 2500 MB for my calculations.The 3 layers are as follows- 1. Si(OH)4-first layer-QM(DFT) 2. 25 water molecules-First layer-QM(DFT). 3. 55 water molecules-Third layer-MM(UFF). but my jobs crashes because of shortage of memory.I have following questions in this context- 1.can any body tell me how much memory should i give for my calcultaions. 2. Is it possible to perform the above calculations by using 2500 MB memory. Please suggest me if anybody knows any thing in this context. Thanks in advance. Krati joshi Catalysis Division NCL, Pune, India Email-kjjulie.joshi-a-gmail.com From owner-chemistry@ccl.net Mon Sep 26 06:46:00 2011 From: "bonoit dahmani bonoit_10-x-yahoo.fr" To: CCL Subject: CCL:G: Re : CCL:G: memory problem in ONIOM calculations Message-Id: <-45520-110926064120-28630-7E3+MJ2ZVD0/4BnZXj3h4Q]-[server.ccl.net> X-Original-From: bonoit dahmani Content-Type: multipart/alternative; boundary="-1506579523-2104806347-1317033655=:14898" Date: Mon, 26 Sep 2011 11:40:55 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: bonoit dahmani [bonoit_10^yahoo.fr] ---1506579523-2104806347-1317033655=:14898 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Krati, I suggest and advise you to use; %mem=3D........ and try to separate or defragmentate the possible given memory in your clus= ter, you can use; %mem=3D1.rwf, 5gb, 2.rwf,5gb,....as much as you want. I hope that this will help you Best regards, Bonoit --- En date de=A0: Lun 26.9.11, Krati Joshi kjjulie.joshi[#]gmail.com a =E9crit=A0: De: Krati Joshi kjjulie.joshi[#]gmail.com Objet: CCL:G: memory problem in ONIOM calculations =C0: "Bonoir, Bonoir " Date: Lundi 26 septembre 2011, 7h56 Sent to CCL by: "Krati=A0 Joshi" [kjjulie.joshi{:}gmail.com] Dear all,=20 =A0 =A0 =A0 =A0=A0=A0I am performing 2 and 3 layer ONIOM calculations with = following model using Gaussian 09. I am giving 2500 MB for my calculations.= The 3 layers are as follows- 1. Si(OH)4-first layer-QM(DFT) 2. 25 water molecules-First layer-QM(DFT). 3. 55 water molecules-Third layer-MM(UFF). but my jobs crashes because of shortage of memory.I have following question= s in this context- 1.can any body tell me how much memory should i give for my calcultaions. 2. Is it possible to perform the above calculations by using 2500 MB memory= . Please suggest me if anybody knows any thing in this context. Thanks in adv= ance. Krati joshi Catalysis Division=20 NCL, Pune, India Email-kjjulie.joshi-a-gmail.com -=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20 =A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0---1506579523-2104806347-1317033655=:14898 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Krati,
I suggest and advise you to use;
%mem=3D........
and try to separate or defragmentate the possible given memory in your= cluster, you can use;
%mem=3D1.rwf, 5gb, 2.rwf,5gb,....as much as you want.
I hope that this will help you
Best regards,
Bonoit

--- En date de : Lun 26.9.11, Krati Joshi kjjuli= e.joshi[#]gmail.com <owner-chemistry++ccl.net> a =E9crit&nb= sp;:

De: Krati Joshi kjjulie.joshi[#]gmail.com <own= er-chemistry++ccl.net>
Objet: CCL:G: memory problem in ONIOM calculati= ons
=C0: "Bonoir, Bonoir " <bonoit_10++yahoo.fr>
Date: Lu= ndi 26 septembre 2011, 7h56


Sent to CCL by: "Krati  Joshi" [kjjulie.jos= hi{:}gmail.com]
Dear all,
         I a= m performing 2 and 3 layer ONIOM calculations with following model using Ga= ussian 09. I am giving 2500 MB for my calculations.The 3 layers are as foll= ows-

1. Si(OH)4-first layer-QM(DFT)
2. 25 water molecules-First l= ayer-QM(DFT).
3. 55 water molecules-Third layer-MM(UFF).

but my j= obs crashes because of shortage of memory.I have following questions in thi= s context-

1.can any body tell me how much memory should i give for = my calcultaions.

2. Is it possible to perform the above calculations= by using 2500 MB memory.

Please suggest me if anybody knows any thi= ng in this context. Thanks in advance.





Krati joshiCatalysis Division
NCL, Pune, India
Email-kjjulie.joshi-a-gmail.co= m



-=3D This is automatically added to each message by the mailing script =3D-
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---1506579523-2104806347-1317033655=:14898-- From owner-chemistry@ccl.net Mon Sep 26 08:50:01 2011 From: "CySilicoTech zeinalip . gmail.com" To: CCL Subject: CCL:G: catalysis on metallic nanoparticles Message-Id: <-45521-110926010345-852-ixPLuTfP7E5FHLWRJsTFxQ|-|server.ccl.net> X-Original-From: CySilicoTech Content-Language: en-gb Content-Type: multipart/alternative; boundary="----=_NextPart_000_000A_01CC7C22.C570AD50" Date: Mon, 26 Sep 2011 08:03:23 +0300 MIME-Version: 1.0 Sent to CCL by: CySilicoTech [zeinalip|gmail.com] This is a multipart message in MIME format. ------=_NextPart_000_000A_01CC7C22.C570AD50 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Hello Haya, Take a look at Constantinos D. Zeinalipour-Yazdi and Angelos M. Efstathiou, "The preadsorbed water-mediated mechanism of the Water-Gas Shift reaction", J. Phys. Chem. C 112, 19030-19039,2008 where we have used DFT to find the reaction mechanism of the water-gas shift reaction on a rhodium nanocluster. The nanocluster was tetra-atomic, so if you don't have access to supercomputing time I would not attempt to perform calculations on a larger metal cluster. If you have any questions let me know. Best regards, Constantinos. Constantinos D. Zeinalipour, Ph.D. C. CySilicoTech Research Limited 64 Kronou Street, Strovolos 2048 Nicosia, Cyprus. tel: +357-22-105580 fax: +357-22-331995 e-mail: zeinalip++insilicotech.com url: http://www.insilicotech.com > from molecules to innovative materials > From: owner-chemistry+zeinalip==ucy.ac.cy++ccl.net [mailto:owner-chemistry+zeinalip==ucy.ac.cy++ccl.net] On Behalf Of Sergio Manzetti sergio.manzetti,,gmail.com Sent: 25 September 2011 23:14 To: Zeinalipour-Yazdi, Constantinos D. Subject: CCL:G: catalysis on metallic nanoparticles Hi Haya. You should prepare a lattice of metal ions in Gaussian, find the relaxed state using MP-methods, then perform calculations of the reactions with and without the lattice using Gaussian by B3LYP/HF. The results can be quite interesting! Good luck! Best wishes Sergio On Sun, Sep 25, 2011 at 9:02 PM, Haya Kornweitz hayak|ariel.ac.il > wrote: Sent to CCL by: "Haya Kornweitz" [hayak[]ariel.ac.il] Dear CCL Subscribers Can someone recommend a program for calculating catalysis on metallic nano-particles? The interaction with the surface should be QM.
or use:E-mail to administrators: CHEMISTRY-REQUEST^ccl.net or usehttp://www.ccl.net/chemistry/sub_unsub.shtml

Hello Haya,

 

Take a look at  

 

Constantinos D. Zeinalipour-Yazdi and Angelos M. Efstathiou, “The preadsorbed water-mediated mechanism of the Water-Gas Shift = reaction”, J. Phys. Chem. C 112, = 19030-19039,2008

 

where we have used DFT to find the reaction mechanism of = the water-gas shift reaction on a rhodium nanocluster. The nanocluster was = tetra-atomic, so if you don’t have access to supercomputing time I would not = attempt to perform calculations on a larger metal cluster. If you have any = questions let me know.

 

Best regards, Constantinos.

 

Constantinos D. Zeinalipour, = Ph.D.

 

C. CySilicoTech Research = Limited

64 Kronou Street, Strovolos

2048 Nicosia, Cyprus.

tel: +357-22-105580

fax: +357-22-331995

e-mail: zeinalip++insilicotech.com

url: http://www.insilicotech.com

 

from molecules to innovative = materials

 

 

 

 

From:= owner-chemistry+zeinalip=3D=3Ducy.ac.cy++ccl.net [mailto:owner-chemistry+zeinalip=3D=3Ducy.ac.cy++ccl.net] On Behalf Of = Sergio Manzetti sergio.manzetti,,gmail.com
Sent: 25 September 2011 23:14
To: Zeinalipour-Yazdi, Constantinos D.
Subject: CCL:G: catalysis on metallic = nanoparticles

 

Hi Haya.

You should prepare a lattice of metal ions in Gaussian, find the relaxed = state using MP-methods, then perform calculations of the reactions with and = without the lattice using Gaussian by B3LYP/HF. The results can be quite = interesting! Good luck!

Best wishes

Sergio

On Sun, Sep 25, 2011 at 9:02 PM, Haya Kornweitz = hayak|ariel.ac.il <owner-chemistry^ccl.net>= wrote:


Sent to CCL by: "Haya  Kornweitz" [hayak[]ariel.ac.il]
Dear CCL Subscribers
Can someone recommend a program for calculating catalysis on metallic nano-particles?
The interaction with the surface should be QM.



-=3D This is automatically added to each message by the mailing script = =3D-<br


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------=_NextPart_000_000A_01CC7C22.C570AD50-- From owner-chemistry@ccl.net Mon Sep 26 10:23:01 2011 From: "Arindam Ganguly arindamganguly.:.gmail.com" To: CCL Subject: CCL: IR/Raman Spectra of Minerals Message-Id: <-45522-110926102155-9997-TnZ4JD7oCCQaichyG6JrOA,+,server.ccl.net> X-Original-From: Arindam Ganguly Content-Type: multipart/alternative; boundary=20cf301afa6116df8404add8e16f Date: Mon, 26 Sep 2011 10:21:47 -0400 MIME-Version: 1.0 Sent to CCL by: Arindam Ganguly [arindamganguly|,|gmail.com] --20cf301afa6116df8404add8e16f Content-Type: text/plain; charset=ISO-8859-1 Dear Jim, Thank you for the response to my query. My follow up question would be, How will ORCA read the coordinates, is there any special format for the file which will have crystal lattice information? Sincerely, arindam On Thu, Sep 22, 2011 at 11:38 AM, Jim Kress ccl_nospam:kressworks.com < owner-chemistry_+_ccl.net> wrote: > > Sent to CCL by: "Jim Kress" [ccl_nospam%x%kressworks.com] > I'd use ORCA > > http://www.thch.uni-bonn.de/tc/orca/ > > Jim > > > -----Original Message----- > > From: owner-chemistry+ccl_nospam==kressworks.com .. ccl.net > > [mailto:owner-chemistry+ccl_nospam==kressworks.com .. ccl.net] On Behalf > > Of Arindam Ganguly arindamganguly-x-gmail.com > > Sent: Thursday, September 22, 2011 11:06 AM > > To: Kress, Jim > > Subject: CCL: IR/Raman Spectra of Minerals > > > > > > Sent to CCL by: "Arindam Ganguly" [arindamganguly|a|gmail.com] Deal CCL > > Users, Good morning and hope this messages reaches you all well. Is > anyone > > aware of a computaional tool to predict the IR/Raman spectra of Minerals. > > > > I came across the following Caltech Database on Minerals > http://rruff.info/ > > was looking for tools to predict the IR/Raman Spectra. Thank you. > > > > Sincerely, > > ArindamTo > > recover the email address of the author of the message, please change the > > strange characters on the top line to the .. sign. You can also look up > the > X- > > Original-From: line in the mail header.> > > -- Arindam Ganguly, Ph.D. Scientist III, USP Applied Compendial Research-Spectrometry Laboratory Phone:-816-419-1806 http://www.linkedin.com/in/arindamganguly --20cf301afa6116df8404add8e16f Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Jim,
Thank you for the response to my query. My follow up question= would be, How will ORCA read the coordinates, is there any special format = for the file which will have crystal lattice information?=A0
Sincerely,<= br> arindam

On Thu, Sep 22, 2011 at 11:38 AM,= Jim Kress ccl_nospam:kressworks.com = <owner-chem= istry_+_ccl.net> wrote:

Sent to CCL by: "Jim Kress" [ccl_nospam%x%kressworks.com]
I'd use ORCA

http://w= ww.thch.uni-bonn.de/tc/orca/

Jim

> -----Original Message-----
> From: owner-chemistry+ccl_nospam=3D=3Dkressworks.com .. ccl.net
> [mailto:owner-chemistr= y+ccl_nospam=3D=3Dk= ressworks.com .. ccl.net] On Behalf
> Of Arindam Ganguly arindamganguly-x-gmail.com
> Sent: Thursday, September 22, 2011 11:06 AM
> To: Kress, Jim
> Subject: CCL: IR/Raman Spectra of Minerals
>
>
> Sent to CCL by: "Arindam =A0Ganguly" [arindamganguly|a|gmail.com] Deal CCL
> Users, Good morning and hope this messages reaches you all well. Is an= yone
> aware of a computaional tool to predict the IR/Raman spectra of Minera= ls.
>
> I came across the following Caltech Database on Minerals
http://rruff.info/
> was looking for tools to predict the IR/Raman Spectra. Thank you.
>
> Sincerely,
> ArindamTo
> recover the email address of the aut= hor of the message, please change the
> strange characters on the top line to the =A0.. =A0sign. You can also = look up the
X-
> Original-From: line in the mail header.>



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY_+_ccl.n= et or use:
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--
=

Arindam Ganguly, Ph.D.
Scientist III, USP
Applied Compendial Resea= rch-Spectrometry Laboratory
Phone:-816-419-1806
http://www.linkedin.com= /in/arindamganguly


--20cf301afa6116df8404add8e16f-- From owner-chemistry@ccl.net Mon Sep 26 10:58:00 2011 From: "Bradley Welch bwelch5|*|slu.edu" To: CCL Subject: CCL:G: Re : CCL:G: memory problem in ONIOM calculations Message-Id: <-45523-110926105252-692-XF4pxY5lL6qDWJ/X00zYDw]_[server.ccl.net> X-Original-From: Bradley Welch Content-Type: multipart/alternative; boundary=00151773eb48b1517f04add94f1e Date: Mon, 26 Sep 2011 09:52:43 -0500 MIME-Version: 1.0 Sent to CCL by: Bradley Welch [bwelch5..slu.edu] --00151773eb48b1517f04add94f1e Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable How much memory does your system have? With the size of your system, you would benefit in multiple ways from increasing the amount of %mem. On Mon, Sep 26, 2011 at 5:40 AM, bonoit dahmani bonoit_10-x-yahoo.fr < owner-chemistry(!)ccl.net> wrote: > Dear Krati, > I suggest and advise you to use; > %mem=3D........ > and try to separate or defragmentate the possible given memory in your > cluster, you can use; > %mem=3D1.rwf, 5gb, 2.rwf,5gb,....as much as you want. > I hope that this will help you > Best regards, > Bonoit > > --- En date de : Lun 26.9.11, Krati Joshi kjjulie.joshi[#]gmail.com ccl.net> a =E9crit : > > > De: Krati Joshi kjjulie.joshi[#]gmail.com > Objet: CCL:G: memory problem in ONIOM calculations > =C0: "Bonoir, Bonoir " > Date: Lundi 26 septembre 2011, 7h56 > > > > Sent to CCL by: "Krati Joshi" [kjjulie.joshi{:}gmail.com] > Dear all, > I am performing 2 and 3 layer ONIOM calculations with following > model using Gaussian 09. I am giving 2500 MB for my calculations.The 3 > layers are as follows- > > 1. Si(OH)4-first layer-QM(DFT) > 2. 25 water molecules-First layer-QM(DFT). > 3. 55 water molecules-Third layer-MM(UFF). > > but my jobs crashes because of shortage of memory.I have following > questions in this context- > > 1.can any body tell me how much memory should i give for my calcultaions. > > 2. Is it possible to perform the above calculations by using 2500 MB > memory. > > Please suggest me if anybody knows any thing in this context. Thanks in > advance. > > > > > > Krati joshi > Catalysis Division > NCL, Pune, India > Email-kjjulie.joshi-a-gmail.com > > > > -=3D This is automatically added to each message by the mailing script = =3D-> ---1506579523-2104806347-1317033655:14898 > Content-Type: text/html; charsetiso-8859-1 > Content-Transfer-Encoding: quoted-printable > >
style=3D"font: inherit;">
Dear Krati,
>
I suggest and advise you to use;
>
%mem=3D........
>
and try to separate or defragmentate the possible given memory in yo= ur > cluster, you can use;
>
%mem=3D1.rwf, 5gb, 2.rwf,5gb,....as much as you want.
>
I hope that this will help you
>
Best regards,
>
Bonoit

--- En date de : Lun 26.9.11, Krati Joshi > kjjulie.joshi[#]gmail.com <owner-chemistry:_:ccl.net> a > =E9crit :
>
5px; MARGIN-LEFT: 5px">
De: Krati Joshi kjjulie.joshi[#]gmail.com<o= wner-chemistry:_: > ccl.net>
Objet: CCL:G: memory problem in ONIOM calculations
=C0: > "Bonoir, Bonoir " <bonoit_10:_:yahoo.fr>
Date: Lundi 26 septembr= e > 2011, 7h56

>

Sent to CCL by: "Krati  Joshi" > [kjjulie.joshi{:}gmail.com]
Dear all,
      >    I am performing 2 and 3 layer ONIOM calculations with > following model using Gaussian 09. I am giving 2500 MB for my > calculations.The 3 layers are as follows-

1. Si(OH)4-first > layer-QM(DFT)
2. 25 water molecules-First layer-QM(DFT).
3. 55 wate= r > molecules-Third layer-MM(UFF).

but my jobs crashes because of > shortage of memory.I have following questions in this context-

1.c= an > any body tell me how much memory should i give for my > calcultaions.

2. Is it possible to perform the above calculations = by > using 2500 MB memory.

Please suggest me if anybody knows any thing= in > this context. Thanks in advance.





Krati > joshi
Catalysis Division
NCL, Pune, India
> Email-kjjulie.joshi-a-gmail.com



-=3D This is automatically > added to each message by the > mailing script =3D-
To recover the email address of the author of the > message, please change
the strange characters on the top line to the := _: > sign. You can also
E-mail to subscribers: http://fr.mc247.mail.yahoo.com/mc/compose?to=3DCHEMISTRY:_:ccl.net" > ymailto=3D"mailto:CHEMISTRY:_:ccl.net">CHEMISTRY:_:ccl.net or > use:
     

E-mail to > administrators: http://fr.mc247.mail.yahoo.com/mc/compose?to=3DCHEMISTRY-REQUEST:_:ccl.ne= t" > ymailto=3D"mailto:CHEMISTRY-REQUEST:_:ccl.net">CHEMISTRY-REQUEST:_:ccl.ne= t > or use
     
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Before posting, > check wait time at: > http://www.ccl.net

Job: target=3D_blank>http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemistry/announcements/conferences/" target=3D_bla= nk> > http://server.ccl.net/chemistry/announcements/conferences/

Sea= rch > Messages: target=3D_blank>http://www.ccl.net/chemistry/searchccl/index.shtml
If > your mail bounces from CCL with 5.7.1 error, check:
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RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/" > target=3D_blank>http://www.ccl.net/chemistry/aboutccl/instructions/ >


--00151773eb48b1517f04add94f1e Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable How much memory does your system have?=A0


With the size of your system, you would benefit in multiple ways from incr= easing the amount of %mem.=A0

On Mon, Sep= 26, 2011 at 5:40 AM, bonoit dahmani bonoit_10-x-yahoo.fr <owner-chemistry(!)ccl.net> wrote:
Dear Krati,
I suggest and advise you to use;
%mem=3D........
and try to separate or defragmentate the possible given memory in your clus= ter, you can use;
%mem=3D1.rwf, 5gb, 2.rwf,5gb,....as much as you want.
I hope that this will help you
Best regards,
Bonoit

--- En date de=A0: Lun 26.9.11, Krati Joshi kjjulie.joshi[#]gmail.com <owner-chemistry:_:ccl.net> a =E9crit=A0:


De: Krati Joshi kjjulie.joshi[#]gmail.com <owner-chemistry:_:ccl.net>
Objet: CCL:G: memory problem in ONIOM calculations
=C0: "Bonoir, Bonoir " <bonoit_10:_:yahoo.fr>
Date: Lundi 26 septembre 2011, 7h56



Sent to CCL by: "Krati=A0 Joshi" [kjjulie.joshi{:}gmail.com]
Dear all,
=A0 =A0 =A0 =A0=A0=A0I am performing 2 and 3 layer ONIOM calculations with = following model using Gaussian 09. I am giving 2500 MB for my calculations.= The 3 layers are as follows-

1. Si(OH)4-first layer-QM(DFT)
2. 25 water molecules-First layer-QM(DFT).
3. 55 water molecules-Third layer-MM(UFF).

but my jobs crashes because of shortage of memory.I have following question= s in this context-

1.can any body tell me how much memory should i give for my calcultaions.
2. Is it possible to perform the above calculations by using 2500 MB memory= .

Please suggest me if anybody knows any thing in this context. Thanks in adv= ance.





Krati joshi
Catalysis Division
NCL, Pune, India
Email-= kjjulie.joshi-a-gmail.com



-=3D This is automatically added to each message by the mailing script =3D-= =A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:
=A0 =A0 =A0Job: http:= //www.ccl.net/jobs =A0 =A0 =A0---1506579523-2104806347-1317033655:14898=
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Content-Transfer-Encoding: quoted-printable

<table cellspacing=3D"0" cellpadding=3D"0" border=3D= "0" ><tr><td valign=3D"top" style=3D"f= ont: inherit;"><DIV>Dear Krati,</DIV>
<DIV>I suggest and advise you to use;</DIV>
<DIV>%mem=3D........</DIV>
<DIV>and try to separate or defragmentate the possible given memory i= n your cluster, you can use;</DIV>
<DIV>%mem=3D1.rwf, 5gb, 2.rwf,5gb,....as much as you want.</DIV>= ;
<DIV>I hope that this will help you</DIV>
<DIV>Best regards,</DIV>
<DIV>Bonoit<BR><BR>--- En date de&nbsp;: <B>Lun= 26.9.11, Krati Joshi kjjulie.joshi[#]gmail.com <I>&lt;owner-chemistry:_:ccl.net&gt;</I></B> a = =E9crit&nbsp;:<BR></DIV>
<BLOCKQUOTE style=3D"BORDER-LEFT: rgb(16,16,255) 2px solid; PADDING= -LEFT: 5px; MARGIN-LEFT: 5px"><BR>De: Krati Joshi kjjulie.jos= hi[#]gmail.com &lt;o= wner-chemistry:_:ccl.net&a= mp;gt;<BR>Objet: CCL:G: memory problem in ONIOM calculations<BR>= ;=C0: "Bonoir, Bonoir " &lt;bonoit_10:_:yahoo.fr&gt;<BR>Date: Lundi 26 septe= mbre 2011, 7h56<BR><BR>
<DIV class=3DplainMail><BR>Sent to CCL by: "Krati&nbsp= ; Joshi" [kjjulie.joshi{:}gmail.com]<BR>Dear all, <BR>&nbsp; &nbsp; &n= bsp; &nbsp;&nbsp;&nbsp;I am performing 2 and 3 layer ONIOM calc= ulations with following model using Gaussian 09. I am giving 2500 MB for my= calculations.The 3 layers are as follows-<BR><BR>1. Si(OH)4-fi= rst layer-QM(DFT)<BR>2. 25 water molecules-First layer-QM(DFT).<BR= >3. 55 water molecules-Third layer-MM(UFF).<BR><BR>but my jo= bs crashes because of shortage of memory.I have following questions in this= context-<BR><BR>1.can any body tell me how much memory should = i give for my calcultaions.<BR><BR>2. Is it possible to perform= the above calculations by using 2500 MB memory.<BR><BR>Please = suggest me if anybody knows any thing in this context. Thanks in advance.&l= t;BR><BR><BR><BR><BR><BR>Krati joshi<BR= >Catalysis Division <BR>NCL, Pune, India<BR>Email-kjjulie.joshi-a-= gmail.com<BR><BR><BR><BR>-=3D This is automatic= ally added to each message by the
=A0mailing script =3D-<BR>To recover the email address of the author = of the message, please change<BR>the strange characters on the top li= ne to the :_: sign. You can also<BR<BR><BR>E-mail to subscri= bers: <A href=3D"http://fr.mc247.mail.yahoo.c= om/mc/compose?to=3DCHEMISTRY:_:ccl.net" ymailto=3D"mailto:CHEMISTRY:_:ccl.net">CHEMISTRY:_:ccl.net</A> or use:<BR>&nbsp; &nbsp;= &nbsp; <A href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_m= essage" target=3D_blank>http://www.ccl.net/cgi-bin/ccl/send_= ccl_message</A><BR><BR>E-mail to administrators: <= A href=3D"http://fr.mc247.mail.yahoo.com= /mc/compose?to=3DCHEMISTRY-REQUEST:_:ccl.net" ymailto=3D"mail= to:CHEMISTRY-REQUEST:_:ccl.net">CHEMISTRY-REQUEST:_:= ccl.net</A> or use&l= t;BR>&nbsp; &nbsp; &nbsp; <A href=3D"http://www.c= cl.net/cgi-bin/ccl/send_ccl_message" target=3D_blank>http://= www.ccl.net/cgi-bin/ccl/send_ccl_message</A><BR><BR<B= R>&nbsp; &nbsp; &nbsp; <A
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--00151773eb48b1517f04add94f1e-- From owner-chemistry@ccl.net Mon Sep 26 11:32:01 2011 From: "Quan Miao qmiao ~ TheoChem.kth.se" To: CCL Subject: CCL: how to freeze the linear bend? Message-Id: <-45524-110926101826-31981-NHZa6DBUD/lP5juGy8wXIg!=!server.ccl.net> X-Original-From: "Quan Miao" Date: Mon, 26 Sep 2011 10:18:23 -0400 Sent to CCL by: "Quan Miao" [qmiao:+:TheoChem.kth.se] I want to optimize a cluster of molecules. I need to freeze all the bends, angles and dihedral angles of all atoms except three atoms. So in the input file, I wrote as: * * * * F * * * F * * F 1 2 A 1 3 A 2 1 3 A But the output file gave me: A18 L(1,3,7,15,-1) 183.2912 estimate D2E/DX2 A19 L(1,3,7,15,-2) 176.4219 estimate D2E/DX2 Here L is linear bend. I also need to freeze these linear bends. Can you help me? Thanks. Miao From owner-chemistry@ccl.net Mon Sep 26 12:08:01 2011 From: "Sergio Manzetti sergio.manzetti::gmail.com" To: CCL Subject: CCL:G: catalysis on metallic nanoparticles Message-Id: <-45525-110926110421-20688-iM9bJ+Tcx8fz3SgFPJj/4A a server.ccl.net> X-Original-From: Sergio Manzetti Content-Type: multipart/alternative; boundary=20cf30780c32b2865804add9780b Date: Mon, 26 Sep 2011 17:04:11 +0200 MIME-Version: 1.0 Sent to CCL by: Sergio Manzetti [sergio.manzetti###gmail.com] --20cf30780c32b2865804add9780b Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Dear Constantinos, which basis set did you apply, and how long time did the calculations take? Best wishes Sergio On Mon, Sep 26, 2011 at 7:03 AM, CySilicoTech zeinalip . gmail.com < owner-chemistry-*-ccl.net> wrote: > Hello Haya,**** > > ** ** > > Take a look at **** > > ** ** > > *Constantinos D. Zeinalipour-Yazdi* and Angelos M. Efstathiou, =93The > preadsorbed water-mediated mechanism of the Water-Gas Shift reaction=94, = *J. > Phys. Chem. **C** *112, 19030-19039,*2008 ***** > > ** ** > > where we have used DFT to find the reaction mechanism of the water-gas > shift reaction on a rhodium nanocluster. The nanocluster was tetra-atomic= , > so if you don=92t have access to supercomputing time I would not attempt = to > perform calculations on a larger metal cluster. If you have any questions > let me know.**** > > ** ** > > Best regards, Constantinos.**** > > ** ** > > Constantinos D. Zeinalipour, *Ph.D.***** > > ** ** > > *C. CySilicoTech Research Limited* > > 64 Kronou Street, Strovolos**** > > 2048 Nicosia, Cyprus.**** > > tel: +357-22-105580**** > > fax: +357-22-331995**** > > e-mail: zeinalip/a\insilicotech.com**** > > url: http://www.insilicotech.com**** > > ** ** > > *from molecules to innovative materials* > > ** ** > > ** ** > > ** ** > > ** ** > > *From:* owner-chemistry+zeinalip=3D=3Ducy.ac.cy/a\ccl.net[mailto: > owner-chemistry+zeinalip=3D=3Ducy.ac.cy/a\ccl.net] > *On Behalf Of *Sergio Manzetti sergio.manzetti,,gmail.com > *Sent:* 25 September 2011 23:14 > *To:* Zeinalipour-Yazdi, Constantinos D. > *Subject:* CCL:G: catalysis on metallic nanoparticles**** > > ** ** > > Hi Haya. > > You should prepare a lattice of metal ions in Gaussian, find the relaxed > state using MP-methods, then perform calculations of the reactions with a= nd > without the lattice using Gaussian by B3LYP/HF. The results can be quite > interesting! Good luck! > > Best wishes > > Sergio > > **** > > On Sun, Sep 25, 2011 at 9:02 PM, Haya Kornweitz hayak|ariel.ac.il < > owner-chemistry^ccl.net> wrote:**** > > > Sent to CCL by: "Haya Kornweitz" [hayak[]ariel.ac.il] > Dear CCL Subscribers > Can someone recommend a program for calculating catalysis on metallic > nano-particles? > The interaction with the surface should be QM. > > > > -=3D This is automatically added to each message by the mailing script = =3D-
> > > E-mail to subscribers: CHEMISTRY^ccl.net or use:> > E-mail to administrators: CHEMISTRY-REQUEST^ccl.net or use>
> **** > > > > > --**** > > No virus found in this incoming message. > Checked by AVG - www.avg.com > Version: 9.0.914 / Virus Database: 271.1.1/3918 - Release Date: 09/25/11 > 09:35:00**** > --20cf30780c32b2865804add9780b Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Dear Constantinos, which basis set did you apply, and how long time did the= calculations take?

Best wishes

Sergio

On Mon, Sep 26, 2011 at 7:03 AM, CySilicoTech zeinalip . gmail.com <owner-chemistry-*-ccl.net> wrote:

Hello= Haya,

=A0

Take = a look at =A0

=A0

Constantinos D= . Zeinalipour-Yazdi and Angelos M. Efstathiou, =93The preadsorbed water-mediated mechanism of the Water-Gas Shift reaction=94, J. Phys. Chem. C 112, 19030-19039,2008

=A0

where= we have used DFT to find the reaction mechanism of the water-gas shift reaction on a rhodium nanocluster. The nanocluster was tetr= a-atomic, so if you don=92t have access to supercomputing time I would not attempt to perform calculations on a larger metal cluster. If you have any questions l= et me know.

=A0

Best = regards, Constantinos.

=A0

Constantinos D. Zeinalipour, Ph.D.

=A0

C. CySilicoTech Research Limited

64 Kronou Street, Strovolos

2048 Nicosia, Cyprus.

tel: +357-22-105580

fax: +357-22-331995

e-mail: zeinalip/a\insilicotech.com

url: h= ttp://www.insilicotech.com

=A0

fr= om molecules to innovative materials

=A0

=A0

=A0

=A0

From:= owner-chemistry+zeinalip=3D=3Ducy.ac.cy/a\ccl.net [mailto:own= er-chemistry+zeinalip=3D=3Ducy.ac.cy/a\ccl.net] On Behalf Of Sergio Manzetti sergio.manzetti,,gm= ail.com
Sent: 25 September 2011 23:14
To: Zeinalipour-Yazdi, Constantinos D.
Subject: CCL:G: catalysis on metallic nanoparticles

=A0

Hi Haya.

You should prepare a lattice of metal ions in Gaussian, find the relaxed st= ate using MP-methods, then perform calculations of the reactions with and witho= ut the lattice using Gaussian by B3LYP/HF. The results can be quite interestin= g! Good luck!

Best wishes

Sergio

On Sun, Sep 25, 2011 at 9:02 PM, Haya Kornweitz haya= k|ariel.ac.il <owner-chemistry^= ccl.net> wrote:


Sent to CCL by: "Haya =A0Kornweitz" [hayak[]ariel.ac.il]
Dear CCL Subscribers
Can someone recommend a program for calculating catalysis on metallic nano-particles?
The interaction with the surface should be QM.



-=3D This is automatically added to each message by the mailing script =3D-= <br



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--20cf30780c32b2865804add9780b-- From owner-chemistry@ccl.net Mon Sep 26 13:29:01 2011 From: "Sam Abrash sabrash~!~richmond.edu" To: CCL Subject: CCL:G: G09: Counterpoise Charge and Multiplicity Specifications Message-Id: <-45526-110926132742-7463-MLGOo7+/4JcpIZMVUdpMig#server.ccl.net> X-Original-From: "Sam Abrash" Date: Mon, 26 Sep 2011 13:27:39 -0400 Sent to CCL by: "Sam Abrash" [sabrash::richmond.edu] Hi Folks, Im running some counterpoise calculations in G09, Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 26-Aug-2011 Here is my input file: %chk=ba1acp2.chk %mem=100mw %nproc=8 # M062X/6-311++G** Counterpoise=2 SCF=qc init geom from ba1a_2.log 1 2 C(Fragment=1) -1.193775 -1.311735 0.070971 C(Fragment=1) -0.002693 -1.092644 0.694006 C(Fragment=1) 0.575441 0.248615 0.779334 C(Fragment=1) -0.252383 1.345431 0.280385 C(Fragment=1) -1.441859 1.109760 -0.356640 C(Fragment=1) -1.898292 -0.211411 -0.466646 H(Fragment=1) -1.609161 -2.307962 -0.011987 H(Fragment=1) 0.570277 -1.914707 1.112155 H(Fragment=1) 0.925072 0.445892 1.803823 H(Fragment=1) 0.131271 2.356249 0.381211 H(Fragment=1) -2.026739 1.922781 -0.766768 H(Fragment=1) -2.838443 -0.397022 -0.977853 C(Fragment=2) 2.306164 -0.447748 -0.991283 C(Fragment=2) 1.948264 0.360263 -0.049299 H(Fragment=2) 2.545565 1.211851 0.264736 H(Fragment=2) 2.056964 -1.320271 -1.570302 Note that I am giving only a single charge and spin multiplicity for the whole complex. My understanding was that this gives a charge of one and a multiplicity of two to the whole complex without specifying where the charge was localized. However, when I look at the beginning of the logfile, it contains the following description of the complex: Symbolic Z-matrix: Charge = 1 Multiplicity = 2 in supermolecule Charge = 1 Multiplicity = 2 in fragment 1. Charge = 1 Multiplicity = 2 in fragment 2. C(Fragment=1) -1.19378 -1.31174 0.07097 C(Fragment=1) -0.00269 -1.09264 0.69401 C(Fragment=1) 0.57544 0.24862 0.77933 C(Fragment=1) -0.25238 1.34543 0.28039 C(Fragment=1) -1.44186 1.10976 -0.35664 C(Fragment=1) -1.89829 -0.21141 -0.46665 H(Fragment=1) -1.60916 -2.30796 -0.01199 H(Fragment=1) 0.57028 -1.91471 1.11216 H(Fragment=1) 0.92507 0.44589 1.80382 H(Fragment=1) 0.13127 2.35625 0.38121 H(Fragment=1) -2.02674 1.92278 -0.76677 H(Fragment=1) -2.83844 -0.39702 -0.97785 C(Fragment=2) 2.30616 -0.44775 -0.99128 C(Fragment=2) 1.94826 0.36026 -0.0493 H(Fragment=2) 2.54557 1.21185 0.26474 H(Fragment=2) 2.05696 -1.32027 -1.5703 It appears that I have actually assigned a charge of 1 to both fragments, instead of to the complex. Is this an artifact of the program, or am I required to use fragment-specific charge and spin multiplicity specifications? Thanks in advance for your assistance. Best regards, Sam Abrash From owner-chemistry@ccl.net Mon Sep 26 14:51:00 2011 From: "Yang, Hui Hui.Yang_._rockets.utoledo.edu" To: CCL Subject: CCL:G: G09: Counterpoise Charge and Multiplicity Specifications Message-Id: <-45527-110926143705-29625-4YR4YW9UlPUwRUyfMQEvGA^^^server.ccl.net> X-Original-From: "Yang, Hui" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 26 Sep 2011 18:35:59 +0000 MIME-Version: 1.0 Sent to CCL by: "Yang, Hui" [Hui.Yang{:}rockets.utoledo.edu] Hi Sam, If I remembered it correctly, 1 2 simply means 1 2 1 2 1 2 Where in you case you probably need: 1 2 0 1 1 2, assume you have a radical cation in fragment2. Best, Hui ________________________________________ > From: owner-chemistry+hui.yang==utoledo.edu#%#ccl.net [owner-chemistry+hui.yang==utoledo.edu#%#ccl.net] on behalf of Sam Abrash sabrash~!~richmond.edu [owner-chemistry#%#ccl.net] Sent: Monday, September 26, 2011 1:27 PM To: Yang, Hui Subject: CCL:G: G09: Counterpoise Charge and Multiplicity Specifications Sent to CCL by: "Sam Abrash" [sabrash::richmond.edu] Hi Folks, Im running some counterpoise calculations in G09, Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 26-Aug-2011 Here is my input file: %chk=ba1acp2.chk %mem=100mw %nproc=8 # M062X/6-311++G** Counterpoise=2 SCF=qc init geom from ba1a_2.log 1 2 C(Fragment=1) -1.193775 -1.311735 0.070971 C(Fragment=1) -0.002693 -1.092644 0.694006 C(Fragment=1) 0.575441 0.248615 0.779334 C(Fragment=1) -0.252383 1.345431 0.280385 C(Fragment=1) -1.441859 1.109760 -0.356640 C(Fragment=1) -1.898292 -0.211411 -0.466646 H(Fragment=1) -1.609161 -2.307962 -0.011987 H(Fragment=1) 0.570277 -1.914707 1.112155 H(Fragment=1) 0.925072 0.445892 1.803823 H(Fragment=1) 0.131271 2.356249 0.381211 H(Fragment=1) -2.026739 1.922781 -0.766768 H(Fragment=1) -2.838443 -0.397022 -0.977853 C(Fragment=2) 2.306164 -0.447748 -0.991283 C(Fragment=2) 1.948264 0.360263 -0.049299 H(Fragment=2) 2.545565 1.211851 0.264736 H(Fragment=2) 2.056964 -1.320271 -1.570302 Note that I am giving only a single charge and spin multiplicity for the whole complex. My understanding was that this gives a charge of one and a multiplicity of two to the whole complex without specifying where the charge was localized. However, when I look at the beginning of the logfile, it contains the following description of the complex: Symbolic Z-matrix: Charge = 1 Multiplicity = 2 in supermolecule Charge = 1 Multiplicity = 2 in fragment 1. Charge = 1 Multiplicity = 2 in fragment 2. C(Fragment=1) -1.19378 -1.31174 0.07097 C(Fragment=1) -0.00269 -1.09264 0.69401 C(Fragment=1) 0.57544 0.24862 0.77933 C(Fragment=1) -0.25238 1.34543 0.28039 C(Fragment=1) -1.44186 1.10976 -0.35664 C(Fragment=1) -1.89829 -0.21141 -0.46665 H(Fragment=1) -1.60916 -2.30796 -0.01199 H(Fragment=1) 0.57028 -1.91471 1.11216 H(Fragment=1) 0.92507 0.44589 1.80382 H(Fragment=1) 0.13127 2.35625 0.38121 H(Fragment=1) -2.02674 1.92278 -0.76677 H(Fragment=1) -2.83844 -0.39702 -0.97785 C(Fragment=2) 2.30616 -0.44775 -0.99128 C(Fragment=2) 1.94826 0.36026 -0.0493 H(Fragment=2) 2.54557 1.21185 0.26474 H(Fragment=2) 2.05696 -1.32027 -1.5703 It appears that I have actually assigned a charge of 1 to both fragments, instead of to the complex. Is this an artifact of the program, or am I required to use fragment-specific charge and spin multiplicity specifications? Thanks in advance for your assistance. Best regards, Sam Abrashhttp://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 Mon Sep 26 16:09:00 2011 From: "mhmd aish mhmdaish1986:gmail.com" To: CCL Subject: CCL:G: solvation free energy Message-Id: <-45528-110926152642-21473-5eaDfcdjCptoThMd+YeF/A++server.ccl.net> X-Original-From: mhmd aish Content-Type: multipart/alternative; boundary=bcaec520eea71c742f04addd2380 Date: Mon, 26 Sep 2011 14:26:35 -0500 MIME-Version: 1.0 Sent to CCL by: mhmd aish [mhmdaish1986-$-gmail.com] --bcaec520eea71c742f04addd2380 Content-Type: text/plain; charset=ISO-8859-1 Hi ccls people; the solvation free energies that can be calculated by G03 with different radiis, like UAHF and UAKS, are the same. Why?! Thanks --bcaec520eea71c742f04addd2380 Content-Type: text/html; charset=ISO-8859-1 Hi ccls people;
the solvation free energies that can be calculated by G03 with different radiis, like UAHF and UAKS, are the same. Why?!

Thanks
--bcaec520eea71c742f04addd2380-- From owner-chemistry@ccl.net Mon Sep 26 16:44:00 2011 From: "mhmd aish mhmdaish1986:_:gmail.com" To: CCL Subject: CCL:G: solvation free energy Message-Id: <-45529-110926153748-18094-FK1JmAGTDAVrfjSZdHY0Ow++server.ccl.net> X-Original-From: "mhmd aish" Date: Mon, 26 Sep 2011 15:37:43 -0400 Sent to CCL by: "mhmd aish" [mhmdaish1986]|[gmail.com] Hi ccls people; the solvation free energies that can be calculated by G03 with different radiis, like UAHF and UAKS, are the same. Why?! Thanks From owner-chemistry@ccl.net Mon Sep 26 17:19:00 2011 From: "Jim Kress ccl_nospam!A!kressworks.com" To: CCL Subject: CCL: IR/Raman Spectra of Minerals Message-Id: <-45530-110926131744-2468-I0wan5JuQk9EydnR84yNPA]~[server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_0034_01CC7C4E.A532E090" Date: Mon, 26 Sep 2011 13:17:30 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam++kressworks.com] This is a multipart message in MIME format. ------=_NextPart_000_0034_01CC7C4E.A532E090 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit I would suggest you contact the author of the program (Frank Neese) at orca..thch.uni-bonn.de Jim > From: owner-chemistry+ccl_nospam==kressworks.com..ccl.net [mailto:owner-chemistry+ccl_nospam==kressworks.com..ccl.net] On Behalf Of Arindam Ganguly arindamganguly.:.gmail.com Sent: Monday, September 26, 2011 10:22 AM To: Kress, Jim Subject: CCL: IR/Raman Spectra of Minerals Dear Jim, Thank you for the response to my query. My follow up question would be, How will ORCA read the coordinates, is there any special format for the file which will have crystal lattice information? Sincerely, arindam On Thu, Sep 22, 2011 at 11:38 AM, Jim Kress ccl_nospam:kressworks.com wrote: Sent to CCL by: "Jim Kress" [ccl_nospam%x%kressworks.com] I'd use ORCA http://www.thch.uni-bonn.de/tc/orca/ Jim > -----Original Message----- > From: owner-chemistry+ccl_nospam==kressworks.com .. ccl.net > [mailto:owner-chemistry+ccl_nospam ==kressworks.com .. ccl.net] On Behalf > Of Arindam Ganguly arindamganguly-x-gmail.com > Sent: Thursday, September 22, 2011 11:06 AM > To: Kress, Jim > Subject: CCL: IR/Raman Spectra of Minerals > > > Sent to CCL by: "Arindam Ganguly" [arindamganguly|a|gmail.com] Deal CCL > Users, Good morning and hope this messages reaches you all well. Is anyone > aware of a computaional tool to predict the IR/Raman spectra of Minerals. > > I came across the following Caltech Database on Minerals http://rruff.info/ > was looking for tools to predict the IR/Raman Spectra. Thank you. > > Sincerely, > ArindamTo > recover the email address of the author of the message, please change the > strange characters on the top line to the .. sign. You can also look up the X- > Original-From: line in the mail header.

I would suggest you contact the author of the program (Frank Neese) = at orca..thch.uni-bonn.de =

 

Jim

 

From:= = owner-chemistry+ccl_nospam=3D=3Dkressworks.com..ccl.net = [mailto:owner-chemistry+ccl_nospam=3D=3Dkressworks.com..ccl.net] On = Behalf Of Arindam Ganguly arindamganguly.:.gmail.com
Sent: = Monday, September 26, 2011 10:22 AM
To: Kress, Jim =
Subject: CCL: IR/Raman Spectra of = Minerals

 

Dear = Jim,

Thank you for the response to my query. = My follow up question would be, How will ORCA read the coordinates, is = there any special format for the file which will have crystal lattice = information? 
Sincerely,
arindam

On Thu, Sep 22, 2011 at 11:38 AM, Jim Kress = ccl_nospam:kressworks.com <owner-chemistry|*|ccl.net&g= t; wrote:


Sent to CCL by: = "Jim Kress" [ccl_nospam%x%kressworks.com]
I'd use ORCA

http://www.thch.uni-bonn.de/tc/orca/

Jim
=
> -----Original Message-----
> From: = owner-chemistry+ccl_nospam=3D=3Dkressworks.com .. ccl.net
> [mailto:owner-chemistry+ccl_nospam=3D=3Dkressworks.com .. ccl.net] On Behalf
> Of Arindam Ganguly arindamganguly-x-gmail.com
> Sent: Thursday, = September 22, 2011 11:06 AM
> To: Kress, Jim
> Subject: CCL: = IR/Raman Spectra of Minerals

>
>
> Sent to CCL by: "Arindam =  Ganguly" [arindamganguly|a|gmail.com] Deal CCL
> Users, Good morning = and hope this messages reaches you all well. Is anyone
> aware of = a computaional tool to predict the IR/Raman spectra of = Minerals.
>
> I came across the following Caltech Database = on Minerals
http://rruff.info/
> was looking for tools = to predict the IR/Raman Spectra. Thank you.
>
> = Sincerely,

> = ArindamTo

> recover the email address of the = author of the message, please change the
> strange characters on = the top line to the  ..  sign. You can also look up = the
X-
> Original-From: line in the mail = header.>



-=3D This is automatically added to each = message by the mailing script =3D-<br


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-- =

Arindam Ganguly, Ph.D.
Scientist III, = USP
Applied Compendial Research-Spectrometry Laboratory =
Phone:-816-419-1806
http://www.linkedin.com/in/arindamganguly

 

------=_NextPart_000_0034_01CC7C4E.A532E090-- From owner-chemistry@ccl.net Mon Sep 26 17:53:00 2011 From: "Phil McHale phil.mchale__perkinelmer.com" To: CCL Subject: CCL: 2012 Herman Skolnik Award Winners Announced Message-Id: <-45531-110926163509-31666-o0CEAy2tFhwOp781szC+gw+*+server.ccl.net> X-Original-From: "Phil McHale" Date: Mon, 26 Sep 2011 16:35:06 -0400 Sent to CCL by: "Phil McHale" [phil.mchale]^[perkinelmer.com] 2012 Herman Skolnik Award Winners Announced Drs. Peter Murray-Rust and Henry Rzepa are the joint recipients of the 2012 Herman Skolnik Award presented by the ACS Division of Chemical Information (CINF). The award recognizes outstanding contributions to and achievements in the theory and practice of chemical information science and related disciplines. The prize consists of a $3,000 honorarium and a plaque. The winners will also be invited to present an award symposium at the Fall 2012 ACS National Meeting to be held in Philadelphia. Peter Murray-Rust and Henry Rzepa are recognized for their continued efforts to advance the field of chemical informatics, particularly in electronic and online forms, for opening standards to facilitate first-class science, and promoting new ways to collaborate and exchange chemical data. Through their efforts they have dramatically improved the ways in which molecular data are embedded in published scientific articles, preserving chemical identifiers and facilitating indexing and searching online. Their work has had a huge impact in the fields of chemical document analysis, chemistry on the Internet and in the orchestration of a viable strategy for making electronic chemistry information as widely accessible and usable as possible in our information age. Henry Rzepa and Peter Murray-Rust have been closely associated with chemistry on the Internet, and were the only two chemists at an early WWW conference held in CERN in 1994. From this they were involved in the use of XML and development of the Chemical Markup Language (CML). Other Internet-related projects lead by Henry include how a chemical journal might evolve to benefit from the Internet (the CLIC project, jointly with Cambridge, Leeds University and the RSC), an exploration of online chemical conferencing (the ECTOC series), the ChemWeb discussion forum, the Molecule-of-the-month columns, and co-organizing the first ever Internet-focused session at an ACS national meeting (in 1995) dedicated to the Internet and the Web, along with dedicated workshops in Washington DC, the UK and at Imperial College. In addition to his Internet-related activities, Peter has also overseen development of software including OSCAR1 for experimental data checking and its extension to OSCAR4 for chemical tagging and other chemical natural-language processing; OPSIN name to structure conversion (delivered as Open Source to the community); Chem4Word add-in; and CrystalEye online resource of crystal structure data from the Internet. Peter has also been very active in the principles and practice of Open Data, in chemistry and elsewhere, and he was one of the team that defined the Panton Principles (honored by the SPARC Innovator, 2010). Peter has B.A. and D.Phil. degrees in chemistry from the University of Oxford, and was a lecturer at the Universities of Ghana and Stirling. After a period in industry as Head of Molecular Graphics at Glaxo Group Research, he turned to academia as Professor of Pharmacy at the University of Nottingham, and is currently Reader in Molecular Informatics and Senior Research Fellow, Churchill College, University of Cambridge. Henry has a B.Sc. in chemistry from Imperial College, London, and Ph.D. and D.Sc. (London). After a period as a SERC Postdoctoral Fellow at University of Texas, he returned to Imperial College, London, where he has held the Chair in Computational Chemistry since 2004. Henry and Peters pioneering and continued efforts have changed the ways in which chemistry is handled, shared, stored and communicated on the Internet for the better of all, and they are worthy recipients of the 2012 Herman Skolnik Award. Phil McHale Chair, CINF Awards Committee phil.mchale - at - perkinelmer dot com