From owner-chemistry@ccl.net Mon May 30 00:37:01 2011 From: "Devendra Mani devdmani10++gmail.com" To: CCL Subject: CCL: Basis sets for Iodine Message-Id: <-44788-110530003431-15372-vJ1oUVjmt6fW3CfAPuWaJQ(a)server.ccl.net> X-Original-From: Devendra Mani Content-Type: multipart/alternative; boundary=002354471dd828732f04a476cdc3 Date: Mon, 30 May 2011 10:04:21 +0530 MIME-Version: 1.0 Sent to CCL by: Devendra Mani [devdmani10]-[gmail.com] --002354471dd828732f04a476cdc3 Content-Type: text/plain; charset=ISO-8859-1 Dear All, I am trying to do some calculations on Iodine containing compound (e.g. HI). I want to know which basis sets (Poppel or Dunnings) can be used for Iodine atom. Waiting for your valuable suggestions. Thanks in advance. Devendra Mani --002354471dd828732f04a476cdc3 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear All,
=A0=A0 I am trying to do some calculations on Iodine containi= ng compound (e.g. HI). I want to know which basis sets (Poppel or Dunnings)= can be used for Iodine atom.
Waiting for your valuable suggestions.
Thanks in advance.

Devendra Mani

--002354471dd828732f04a476cdc3-- From owner-chemistry@ccl.net Mon May 30 02:59:01 2011 From: "Serdar Bado?lu sbadoglu**gazi.edu.tr" To: CCL Subject: CCL: Basis sets for Iodine Message-Id: <-44789-110530025820-20350-QZj2CAHtZ3QKbWW4Mo7tqQ###server.ccl.net> X-Original-From: "Serdar Bado?lu" Content-Type: text/plain; charset="iso-8859-9" Date: Mon, 30 May 2011 06:49:02 -0000 Sent to CCL by: "Serdar Bado?lu" [sbadoglu*|*gazi.edu.tr] Hi Devendra, Take a look at EMSL Basis Set Exchange web site at https://bse.pnl.gov/bse/portal Regards -- Serdar BADOGLU Gazi University Department of Physics From owner-chemistry@ccl.net Mon May 30 03:33:00 2011 From: "Ivo Jacobs jacobs.ivo^_^gmail.com" To: CCL Subject: CCL:G: Fractional total charge Message-Id: <-44790-110529152310-19097-1e/eNgEBYWZUY6WgOvrDVQ{=}server.ccl.net> X-Original-From: Ivo Jacobs Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sun, 29 May 2011 21:22:58 +0200 MIME-Version: 1.0 Sent to CCL by: Ivo Jacobs [jacobs.ivo[*]gmail.com] Because Gaussian doesn't know how to handle half electrons. Regards, Ivo On 29-5-11 7:47 PM, Juneyi Sung juneyi1#yahoo.com.tw wrote: > Sent to CCL by: "Juneyi Sung" [juneyi1(0)yahoo.com.tw] > Dear CCLers, > > Is it correct that one can not input fractional total charge in Gaussian ? If so, what is the origin for > that ? > > thanks > Juneyi> > > From owner-chemistry@ccl.net Mon May 30 04:25:01 2011 From: "Toomas Tamm tt-ccl2{}yki.ttu.ee" To: CCL Subject: CCL: Doubt on Optmization Output Message-Id: <-44791-110530042016-18354-0U7eBhMF/f0MVjeHCo4eRw,+,server.ccl.net> X-Original-From: Toomas Tamm Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Mon, 30 May 2011 11:20:02 +0300 Mime-Version: 1.0 Sent to CCL by: Toomas Tamm [tt-ccl2_._yki.ttu.ee] On Sat, 2011-05-28 at 17:10 -0400, Guilherme Luis Cordeiro guilhermecord %%gmail.com wrote: > Sent to CCL by: "Guilherme Luis Cordeiro" [guilhermecord~!~gmail.com] > Dears members, > > I started performing an optmization on a flavonoid system containing around 30 atoms surrounded by 3 ethanol molecules. First calculation began with AM1 method, then I used this as a starting point for a new minimization with B3LYP/3-21G model chemistry. The job finished like this: > > Item Value Threshold Converged? > Maximum Force 0.000004 0.000450 YES > RMS Force 0.000001 0.000300 YES > Maximum Displacement 0.041333 0.001800 NO > RMS Displacement 0.006043 0.001200 NO > Predicted change in Energy=-2.049104D-07 > Optimization completed on the basis of negligible forces. > -- Stationary point found. > > The geometry obtained, then, is being used on another minimization with B3LYP/6-31G. Should restart it all over? What does mean the "negligible forces" term? Visualize the final geometry. It may well be that one or more of your solvent molecules have floated away from the cluster and have become essentially free molecules. Then their displacements indeed have negligible impact on total energy. If this turns out to be the case, you may need to re-consider your choice of model in favour of one which better describes dispersion forces. Try MP2 or some of the new functionals with dispersion corrections. These forces may be relevant in keeping your cluster bound. -- 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 May 30 09:51:01 2011 From: "Thomas Manz thomasamanz(_)gmail.com" To: CCL Subject: CCL:G: Fractional total charge Message-Id: <-44792-110530094912-29125-NKFJHoiCwgZU4BlwAey3aw%server.ccl.net> X-Original-From: Thomas Manz Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 30 May 2011 09:49:04 -0400 MIME-Version: 1.0 Sent to CCL by: Thomas Manz [thomasamanz|gmail.com] Juneyi, The situation of fractional electrons is only of theoretical interest, because such systems cannot be prepared in experiments. (Fractional electronic charges arise in the fractional quantum hall effect, but this is due to collective correlations and is not the type of fractional charge you're referring to.) In case of density functional theory, the energy and electron density for a fractionally charged system are predicted to be a linear combination of the results for the two closest integral charges. For example, energy and electron density of a carbon atom with charge of -1.23 would have a theoretical value of 0.77*(carbon anion with -1 charge) + 0.23*(carbon anion with -2 charge). You could compute the values for these two carbon anions separately in Gaussian and then manually compute the linear combination. -Tom On Sun, May 29, 2011 at 3:22 PM, Ivo Jacobs jacobs.ivo^_^gmail.com wrote: > > Sent to CCL by: Ivo Jacobs [jacobs.ivo[*]gmail.com] > Because Gaussian doesn't know how to handle half electrons. > > Regards, > Ivo > > On 29-5-11 7:47 PM, Juneyi Sung juneyi1#yahoo.com.tw wrote: >> >> Sent to CCL by: "Juneyi  Sung" [juneyi1(0)yahoo.com.tw] >> Dear CCLers, >> >>       Is it correct that one can not input fractional total charge in >> Gaussian ? If so, what is the origin for >> that ? >> >> thanks >> Juneyi>    >         http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/>    > > > From owner-chemistry@ccl.net Mon May 30 13:33:00 2011 From: "Reaz Uddin riaasuddin%yahoo.com" To: CCL Subject: CCL: Basis sets for Iodine Message-Id: <-44793-110530090756-3385-slb1eHxcP5Gleo4bsz58YA||server.ccl.net> X-Original-From: Reaz Uddin Content-Type: multipart/alternative; boundary="0-917650458-1306760867=:89591" Date: Mon, 30 May 2011 06:07:47 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Reaz Uddin [riaasuddin]=[yahoo.com] --0-917650458-1306760867=:89591 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hi Mani, You better can check this article for Iodide basis set. I hope it helps. J Phys Chem A. 2010 Apr 1;114(12):4334-9.QM/MM=0A MD simulations of iodide = ion (I(-)) in aqueous solution: a delicate =0Abalance between ion-water and= water-water H-bond interactions. With best regards, Dr. Reaz Uddin,=20 Research Officer (Postdoctoral Fellow), Current Address: Institute of General, Inorganic and Theoretical Chemistry University of Innsbruck Innrain 52a A-6020 Innsbruck AUSTRIA, Europe http://www.theochem.at/ Permanent Address: Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi =20 --- On Mon, 5/30/11, Devendra Mani devdmani10++gmail.com wrote: > From: Devendra Mani devdmani10++gmail.com Subject: CCL: Basis sets for Iodine To: "Uddin, Reaz " Date: Monday, May 30, 2011, 9:34 AM Dear All,=20 =A0=A0 I am trying to do some calculations on Iodine containing compound (e= .g. HI). I want to know which basis sets (Poppel or Dunnings) can be used f= or Iodine atom. Waiting for your valuable suggestions.=20 =0A Thanks in advance.=20 Devendra Mani=20 =0A --0-917650458-1306760867=:89591 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Hi Man= i,
You better can check this article for Iodide basis set. I hope it= helps.

J Phys Chem A. 2010 Apr 1;114(12):4334-9.

QM/MM=0A MD simu= lations of iodide ion (I(-)) in aqueous solution: a delicate =0Abalance bet= ween ion-water and water-water H-bond interactions.


With best regards,

Dr. Reaz Uddin, 
Research Officer (Postdoctoral Fellow),

=
Current Address:
Institute of Genera=
l,
 Inorganic and Theoretical Chemistry
University of I=
nnsbruck
Innrain 52a
A-6020 Innsbruck
AUSTRIA, Europeh=
ttp://www.theochem.at/

Permanent Address:
Dr. Panjwani Center for Molecular Medicine an=
d Drug Research,
International Center for Chemical and Biological Scienc=
es,
University of Karachi                


--- On Mon, 5/30/11, Devendra Mani devdmani10++gmail.com &l=
t;owner-chemistry : ccl.net> wrote:
From: Devendra Mani devdmani10++gmail.com <owner-chemistry : ccl.net>=

Subject: CCL: Basis sets for Iodine
To: "Uddin, Reaz " <r=
iaasuddin : yahoo.com>
Date: Monday, May 30, 2011, 9:34 AM

Dear All, 
   I am trying to do some
 calculations on Iodine containing compound (e.g. HI). I want to know which=
 basis sets (Poppel or Dunnings) can be used for Iodine atom.
Waiting fo=
r your valuable suggestions. 
=0A
Thanks in advance. 

Devendra=
 Mani 

=0A
--0-917650458-1306760867=:89591-- From owner-chemistry@ccl.net Mon May 30 14:09:00 2011 From: "Ferdinand Rissner f.rissner{}tugraz.at" To: CCL Subject: CCL:G: pbc & electrostatic potential with gaussian 03 Message-Id: <-44794-110530102139-16635-0G9GMabWqH2NXwIPQ/GM+g*server.ccl.net> X-Original-From: Ferdinand Rissner Content-Type: multipart/mixed; boundary="------------040907070306030702040108" Date: Mon, 30 May 2011 16:21:29 +0200 MIME-Version: 1.0 Sent to CCL by: Ferdinand Rissner [f.rissner[*]tugraz.at] This is a multi-part message in MIME format. --------------040907070306030702040108 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Dear list, I have managed to run 2D periodic calculations with Gaussian 03, with k-points and also at the Gamma point. I am interested in the electrostatic potential across the slab, and unfortunately I cannot figure out how to obtain it. By using the keyword 'cube' or the external program 'cubegen' I can get SOME electrostatic potential data, but unfortunately this output is NOT periodic. Does anaybody know how to print the actual self-consistent periodic potential in Gaussian pbc calculations? Regards, Ferdinand --------------040907070306030702040108 Content-Type: text/x-vcard; charset=utf-8; name="f_rissner.vcf" Content-Transfer-Encoding: 7bit Content-Disposition: attachment; filename="f_rissner.vcf" begin:vcard fn:Ferdinand Rissner n:Rissner;Ferdinand org:Graz University of Technology;Institute of Solid State Physics adr;dom:;;Petersgass 16/3;Graz;;8010 email;internet:f.rissner..tugraz.at tel;work:+43 316 873 8972 tel;fax:+43 316 873 108972 version:2.1 end:vcard --------------040907070306030702040108--