From owner-chemistry@ccl.net Fri Apr 15 00:48:01 2011 From: "indu kaul indu.kaul _ iiserpune.ac.in" To: CCL Subject: CCL: problem in EDA calculation Message-Id: <-44379-110415002420-18201-50YMMFyCrIh58EcG9s23UQ-$-server.ccl.net> X-Original-From: "indu kaul" Date: Fri, 15 Apr 2011 00:24:17 -0400 Sent to CCL by: "indu kaul" [indu.kaul,iiserpune.ac.in] Dear All, I have newly started using GAMESS for EDA analysis of certain dimers. 1)I dont know the representation of writing 6-311++g** basis,can somebody tell how to do it.?? 2)I ran EDA for a dimer at b3lyp/aug-cc-pvdz and the result shows: ALL BASIS SET HARTREE KCAL/MOL ------------- ELECTROSTATIC ENERGY ES= -1.236592 -775.97 EXCHANGE ENERGY EX= -1.002818 -629.28 REPULSION ENERGY REP= 5.291539 3320.49 POLARIZATION ENERGY POL= -3.962384 -2486.44 DFT DISPERSION ENERGY DISP= -0.095027 -59.63 TOTAL INTERACTION ENERGY HF OR DFT E= -1.005283 -630.83 How can the electrostatic energy be so huge..!! AM i doing something wrong in giving input??..The input i gave is :- $CONTRL SCFTYP=RHF RUNTYP=EDA DFTTYP=B3LYP MAXIT=200 MULT=1 ISPHER=1 COORD=UNIQUE NOSYM=1 $END $SYSTEM TIMLIM=525600 MWORDS=50 MEMDDI=500 $ENDI $BASIS GBASIS=ACCD $END $SCF DIRSCF=.TRUE. CONV=1.0D-04 $END $LMOEDA MATOM(1)=15,11 MCHARG(1)=0,0 MMULT(1)=1,1 $END $DATA It will be a great pleasure if somebody can help me out of it.? Thanks In Advance............. Indu Kaul From owner-chemistry@ccl.net Fri Apr 15 05:44:00 2011 From: "Sue L chsue2004[A]yahoo.com" To: CCL Subject: CCL:G: Local Density Functional Message-Id: <-44380-110415054212-6875-zP4Of7hiYRzip7Yg9i7+iw() server.ccl.net> X-Original-From: "Sue L" Date: Fri, 15 Apr 2011 05:42:10 -0400 Sent to CCL by: "Sue L" [chsue2004],[yahoo.com] Dear all, In Gaussian 03, is Xalpha exchange functional also called Slaters local density functional? What is the major difference between the XAlpha and Slater (HFS)? Thank you very much for your help. Sue From owner-chemistry@ccl.net Fri Apr 15 08:08:00 2011 From: "DEEPAK OJHA alwaysinthemind:gmail.com" To: CCL Subject: CCL: Density Plot of fullerenes adsorped on sillicon surface Message-Id: <-44381-110415041819-3334-ONKziC3c55mq4deZ1vtcAw!=!server.ccl.net> X-Original-From: "DEEPAK OJHA" Date: Fri, 15 Apr 2011 04:18:17 -0400 Sent to CCL by: "DEEPAK OJHA" [alwaysinthemind|-|gmail.com] Dear All I have simulated the adsorption of fullerene on silicon surface and now want to generate the density plot, but i dont know how to go about it? All of the work was done on Molekel. kindly help me From owner-chemistry@ccl.net Fri Apr 15 08:43:00 2011 From: "sandeep kumar shukla skshukla++iitk.ac.in" To: CCL Subject: CCL: plot density of molecules on a surface Message-Id: <-44382-110415033353-24673-MFxjwMaRh9khpMkFV4usLw++server.ccl.net> X-Original-From: "sandeep kumar shukla" Date: Fri, 15 Apr 2011 03:33:51 -0400 Sent to CCL by: "sandeep kumar shukla" [skshukla]|[iitk.ac.in] how to plot density of molecules on a surface From owner-chemistry@ccl.net Fri Apr 15 09:18:00 2011 From: "David A Case case[-]biomaps.rutgers.edu" To: CCL Subject: CCL: Release of AmberTools 1.5 Message-Id: <-44383-110415084821-29649-Sn+hYpE3sXTOKeEMHncZvg#server.ccl.net> X-Original-From: David A Case Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Fri, 15 Apr 2011 08:48:14 -0400 Mime-Version: 1.0 Sent to CCL by: David A Case [case*biomaps.rutgers.edu] We are happy to announce the release of version 1.5 of AmberTools: http://ambermd.org/#AmberTools This is a suite of programs that support biomolecular simulations; they are primarily designed to mesh with the Amber programs themselves, but are useful adjuncts (particularly for trajectory analysis) for other MD programs. This release updates version 1.4, which was released a year ago. Although it is only a "dot" release, there are significant changes, additions and bug fixes. Details are given at the web site above. The programs here are mostly released under the GNU General Public License (GPL). A few components are included that are in the public domain or which have other, open-source, licenses. ..for the Amber development team....dave case From owner-chemistry@ccl.net Fri Apr 15 10:00:00 2011 From: "Jens Spanget-Larsen spanget^^^ruc.dk" To: CCL Subject: CCL:G: Polarized IR spectra Question Message-Id: <-44384-110415095454-7534-61ExEcgEI6Yy2M6+alOZKA===server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Type: multipart/alternative; boundary="------------000809080700050507040606" Date: Fri, 15 Apr 2011 15:54:34 +0200 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget!A!ruc.dk] This is a multi-part message in MIME format. --------------000809080700050507040606 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Dear Tim and Cory, IR polarization spectroscopy generally refers to the investigation of aligned samples with linearly polarized infrared radiation. See the following references for introductions and applications: J.G. Radziszewski, J. Michl, "Fourier-Transform Infrared Linear Dichroism: Stretched Polyethylene as a solvent in IR spectroscopy", J. Am. Chem. Soc. 108 (3289-3297) 1986. J. Michl, E.W. Thulstrup, "Spectroscopy With Polarized Light. Solute Alignment by Photoselection, in Liquid Crystals, Polymers, and Membranes", VCH Publishers 1995. B.K.V. Hansen, S. Moeller, J. Spanget-Larsen, "The vibrational structure of (E,E')-diphenyl-1,3-butadiene. Linear dichroism FT-IR spectroscopy and quantum chemical calculations", Spectrochim. Acta A/**/65 (770-778) 2006. IR polarization spectroscopy provides information on molecular transition moment directions. A Gaussian frequency calculation prints the transition moments vectors for the fundamental transitions by inclusion of the option iop(7/33=1) in the job specification. Yours, Jens >--< ------------------------------------------------------ JENS SPANGET-LARSEN Office: +45 4674 2710 Dept. of Science (18.1) Fax: +45 4674 3011 Roskilde University Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget-x-ruc.dk DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget ------------------------------------------------------ On 4/14/2011 18:54, Cory Pye cpye%x%ap.smu.ca wrote: > Sent to CCL by: Cory Pye [cpye|*|ap.smu.ca] > On Wed, 13 Apr 2011, Timothy Coleman tctcole6[A]gmail.com wrote: > >> Sent to CCL by: "Timothy Coleman" [tctcole6() gmail.com] >> Dear CCL Subscribers, >> >> I would like to kindly ask you about simulating polarized IR spectra. Could anybody tell me how to use the informations delivered by Gaussian frequency outputs in order to predict the spectra in that form? Please forgive me this very naive question, but I am new in this matter and I wonder how to use the depolarization ratios. I suppose that it is trivial. I would really appreciate your help! >> > Dear Tim, > I am not aware of polarized IR spectra. I think you mean polarized Raman > spectrum. Basically the total Raman spectra (which should have the same > frequencies as an IR spectrum but different intensity patterns) can be regarded > as the sum of two contributions, the polarized and depolarized contributions, > measured experimentally, which can be separated into the isotropic and > anisotropic contributions. > > The newer versions of Gaussian reports depolarization rations for both laser > sources and older sources, in the lines Depolar (P) and Depolar (U). > Depolarized modes have a depolarization ratio of 3/4 with a laser source and > 6/7 with the older mercury arc lamp sources. > > The total intensity would be the Raman activity (Raman activ). > > If R is the Raman activity and p is the depolarization ratio, then the > isotropic spectra can be constructed as Iiso = R*(1-4/3*p) and the anisotropic > spectra as Ianiso = R*(4/3)*p . > > I think any good phys chem or molecular spec text should have the formulas in > them. > > ************* ! Dr. Cory C. Pye > ***************** ! Associate Professor > *** ** ** ** ! Theoretical and Computational Chemistry > ** * **** ! Department of Chemistry, Saint Mary's University > ** * * ! 923 Robie Street, Halifax, NS B3H 3C3 > ** * * ! cpye^^^crux.stmarys.ca http://apwww.stmarys.ca/~cpye > *** * * ** ! Ph: (902)-420-5654 FAX:(902)-496-8104 > ***************** ! > ************* ! Les Hartree-Focks (Apologies to Montreal Canadien Fans)> > --------------000809080700050507040606 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit
Dear Tim and Cory,

IR polarization spectroscopy generally refers to the investigation of aligned samples with linearly polarized infrared radiation. See the following references for introductions and applications:

J.G. Radziszewski, J. Michl, "Fourier-Transform Infrared Linear Dichroism: Stretched Polyethylene as a solvent in IR spectroscopy", J. Am. Chem. Soc. 108 (3289-3297) 1986.

J. Michl, E.W. Thulstrup, "Spectroscopy With Polarized Light. Solute Alignment by Photoselection, in Liquid Crystals, Polymers, and Membranes", VCH Publishers 1995. 

B.K.V. Hansen, S. Moeller, J. Spanget-Larsen, "The vibrational structure of (E,E')-diphenyl-1,3-butadiene. Linear dichroism FT-IR spectroscopy and quantum chemical calculations", Spectrochim. Acta A 65 (770-778) 2006.

IR polarization spectroscopy provides information on molecular transition moment directions. A Gaussian frequency calculation prints the transition moments vectors for the fundamental transitions by inclusion of the option  iop(7/33=1)  in the job specification.

Yours, Jens >--<
  ------------------------------------------------------
  JENS SPANGET-LARSEN         Office:      +45 4674 2710
  Dept. of Science (18.1)     Fax:         +45 4674 3011
  Roskilde University         Mobile:      +45 2320 6246
  P.O.Box 260                 E-Mail:     spanget-x-ruc.dk
  DK-4000 Roskilde, Denmark   http://www.ruc.dk/~spanget
  ------------------------------------------------------

On 4/14/2011 18:54, Cory Pye cpye%x%ap.smu.ca wrote: 
Sent to CCL by: Cory Pye [cpye|*|ap.smu.ca]
On Wed, 13 Apr 2011, Timothy Coleman tctcole6[A]gmail.com wrote:


Sent to CCL by: "Timothy  Coleman" [tctcole6() gmail.com]
Dear CCL Subscribers,

I would like to kindly ask you about simulating polarized IR spectra. Could anybody tell me how to use the informations delivered by Gaussian frequency outputs in order to predict the spectra in that form? Please forgive me this very naive question, but I am new in this matter and I wonder how to use the depolarization ratios. I suppose that it is trivial. I would really appreciate your help!


Dear Tim,
I am not aware of polarized IR spectra. I think you mean polarized Raman
spectrum. Basically the total Raman spectra (which should have the same
frequencies as an IR spectrum but different intensity patterns) can be regarded
as the sum of two contributions, the polarized and depolarized contributions,
measured experimentally, which can be separated into the isotropic and
anisotropic contributions.

The newer versions of Gaussian reports depolarization rations for both laser
sources and older sources, in the lines Depolar (P) and Depolar (U).
Depolarized modes have a depolarization ratio of 3/4 with a laser source and
6/7 with the older mercury arc lamp sources.

The total intensity would be the Raman activity (Raman activ).

If R is the Raman activity and p is the depolarization ratio, then the
isotropic spectra can be constructed as Iiso = R*(1-4/3*p) and the anisotropic
spectra as Ianiso = R*(4/3)*p .

I think any good phys chem or molecular spec text should have the formulas in
them.

   *************    !  Dr. Cory C. Pye
 *****************  !  Associate Professor
***   **    **  **  !  Theoretical and Computational Chemistry
**   *  ****        !  Department of Chemistry, Saint Mary's University
**      *  *        !  923 Robie Street, Halifax, NS B3H 3C3
**      *  *        !  cpye^^^crux.stmarys.ca   http://apwww.stmarys.ca/~cpye
***     *  *    **  !  Ph: (902)-420-5654  FAX:(902)-496-8104
 *****************  !
   *************    !  Les Hartree-Focks (Apologies to Montreal Canadien Fans)E-mail to subscribers: CHEMISTRY-x-ccl.net or use:
      http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST-x-ccl.net or use
      http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

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Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtmlhttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/
--------------000809080700050507040606-- From owner-chemistry@ccl.net Fri Apr 15 14:01:00 2011 From: "pascal boulet pascal.boulet(0)univ-provence.fr" To: CCL Subject: CCL:G: Local Density Functional Message-Id: <-44385-110415083235-19897-ulm9QKr0DAmt/onxWVyslQ^^^server.ccl.net> X-Original-From: pascal boulet Content-Transfer-Encoding: 7bit Content-Type: text/html; charset=ISO-8859-1 Date: Fri, 15 Apr 2011 14:32:25 +0200 MIME-Version: 1.0 Sent to CCL by: pascal boulet [pascal.boulet##univ-provence.fr]
-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1

Hello,

I think the introduction part of this article will give you the answer.
http://arxiv.org/pdf/cond-mat/0410129v3

Sincerely
Pascal

Le 15/04/2011 11:42, Sue L chsue2004[A]yahoo.com a écrit :
>
> Sent to CCL by: "Sue L" [chsue2004],[yahoo.com]
> Dear all,
> In Gaussian 03, is Xalpha exchange functional also called Slaters local density functional? What is the major difference between the XAlpha and Slater (HFS)?
> Thank you very much for your help.
> Sue
>
>
>
>
>
>
>
>
> E-mail to subscribers: CHEMISTRY[*]ccl.net or use:
> http://www.ccl.net/cgi-bin/ccl/send_ccl_message
>
> E-mail to administrators: CHEMISTRY-REQUEST[*]ccl.net or use
> http://www.ccl.net/cgi-bin/ccl/send_ccl_message
>
>
> http://www.ccl.net/chemistry/sub_unsub.shtml
>
> Before posting, check wait time at: http://www.ccl.net
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- --

!!!!WARNING: my phone number has CHANGED!!!!

Dr. pascal Boulet, computational chemist
University of Aix-Marseille I
Laboratoire Chimie Provence, UMR 6264
Group of Theoretical Chemistry
Avenue Normandie-Niemen
13397 Marseille Cedex 20
France
**********
Tel. (+33) (0)413.55.18.10
Fax. (+33) (0)491.55.18.50
**********
http://www.lc-provence.fr
https://sites.google.com/a/univ-provence.fr/pb-comput-chem
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

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iEYEARECAAYFAk2oOtcACgkQNLjdBN1V75mUHgCgjfopCD7kGhEEdL7EhGQtNhwc
ijoAn2BIOXZmKQSEg96ysKxvZrgrbbn1
=/Q2j
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From owner-chemistry@ccl.net Fri Apr 15 17:08:00 2011 From: "Andor Nadj andor.nadj!A!googlemail.com" To: CCL Subject: CCL: IGLOIV Message-Id: <-44386-110415152145-10191-Gbv8AaAYXW+jrp71wHM5NQ(!)server.ccl.net> X-Original-From: "Andor Nadj" Date: Fri, 15 Apr 2011 15:21:43 -0400 Sent to CCL by: "Andor Nadj" [andor.nadj||googlemail.com] Hello CCL users out there, I would like to try the IGLOIV basis set of Prof Kutzelnigg and Schindler for my NMR calculations. It would be nice if somebody could provide it me or send to the email adress: andor.nadj]-[googlemail.com Thanks in advance Andi From owner-chemistry@ccl.net Fri Apr 15 22:22:00 2011 From: "Prija Ponnan prija.ponnan(!)gmail.com" To: CCL Subject: CCL: Docking small molecules in the binding site of metalloproteins Message-Id: <-44387-110415180850-22467-xMFnDSYB5PWkSHn8UzDnNw*|*server.ccl.net> X-Original-From: Prija Ponnan Content-Type: multipart/alternative; boundary=0015175d0042d783d104a0fc48e7 Date: Fri, 15 Apr 2011 16:08:01 -0600 MIME-Version: 1.0 Sent to CCL by: Prija Ponnan [prija.ponnan+*+gmail.com] --0015175d0042d783d104a0fc48e7 Content-Type: text/plain; charset=ISO-8859-1 Hello I am trying to dock some small molecules with a metalloprotein having manganese ions in its binding site.The binding site of my receptor protein comprises mostly His,Asp,and Glu residues and it is known that the presence of metal ions can alter the hydration and protonation state of these amino acid residues in the binding site.Please suggest me as how should I optimize the metal ion parameters and the protonation states of these amino acid residues in the binding site.I am using Surflex-Dock (Tripos Inc.) and Autodock for docking studies.Also, please suggest me some relevant articles in this regard. Thank you Prija Ponnan Research Student Department of Chemistry University of Delhi Delhi-110007, India & Canadian Commonwealth Scholarship Program Scholar College of Pharmacy and Nutrition University of Saskatchewan Saskatoon,SKN5C9,Canada --0015175d0042d783d104a0fc48e7 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hello

I am trying to dock some small molecules with a metalloprotein= having manganese ions in its binding site.The binding site of my receptor protein comprises mostly His,Asp,and Glu residues and it is known that the presence= of metal ions can alter the hydration and protonation state of these amino aci= d residues in the binding site.Please suggest me as how should I optimize the metal ion parameters and the protonation states of these amino acid residue= s in the binding site.I am using Surflex-Dock (Tripos Inc.) and Autodock = for docking studies.Also, please suggest me some relevant articles in this = regard.

Thank you
=A0





Prija = Ponnan=20
=A0
Research Student
Department of Chemistry
University of Delhi
Delhi-110007, India
&
Canadian Commonwealth Scholarship Program Scholar
College of Pharmacy and Nutrition
University of Saskatchewan
Saskatoon,SKN5C9,Canada
=A0

--0015175d0042d783d104a0fc48e7-- From owner-chemistry@ccl.net Fri Apr 15 22:58:00 2011 From: "Sue Lam chsue2004 ~ yahoo.com" To: CCL Subject: CCL:G: Local Density Functional Message-Id: <-44388-110415212742-30658-RVlRAt0zcyeFo2uBfJ3XHQ!A!server.ccl.net> X-Original-From: Sue Lam Content-Type: multipart/alternative; boundary="0-1711288195-1302917252=:73717" Date: Fri, 15 Apr 2011 18:27:32 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Sue Lam [chsue2004%a%yahoo.com] --0-1711288195-1302917252=:73717 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hi Pascal, =A0 Thank you so much for your reference.=20 =A0 Sue --- On Fri, 4/15/11, pascal boulet pascal.boulet(0)univ-provence.fr wrote: > From: pascal boulet pascal.boulet(0)univ-provence.fr Subject: CCL:G: Local Density Functional To: "L, Sue " Date: Friday, April 15, 2011, 8:32 PM Sent to CCL by: pascal boulet [pascal.boulet##univ-provence.fr]=20 -----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Hello, I think the introduction part of this article will give you the answer. http://arxiv.org/pdf/cond-mat/0410129v3 Sincerely Pascal Le 15/04/2011 11:42, Sue L chsue2004[A]yahoo.com a =E9crit : > > Sent to CCL by: "Sue L" [chsue2004],[yahoo.com] > Dear all, > In Gaussian 03, is Xalpha exchange functional also called Slaters local d= ensity functional? What is the major difference between the XAlpha and Slat= er (HFS)? > Thank you very much for your help. > Sue > > > > > > > > > E-mail to subscribers: CHEMISTRY ~ ccl.net or use:> > E-mail to administrators: CHEMISTRY-REQUEST ~ ccl.net or use> > Job: http://www.ccl.net/jobs=20> > > - --=20 !!!!WARNING: my phone number has CHANGED!!!! Dr. pascal Boulet, computational chemist University of Aix-Marseille I Laboratoire Chimie Provence, UMR 6264 Group of Theoretical Chemistry Avenue Normandie-Niemen 13397 Marseille Cedex 20 France ********** Tel. (+33) (0)413.55.18.10 Fax. (+33) (0)491.55.18.50 ********** http://www.lc-provence.fr https://sites.google.com/a/univ-provence.fr/pb-comput-chem %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ iEYEARECAAYFAk2oOtcACgkQNLjdBN1V75mUHgCgjfopCD7kGhEEdL7EhGQtNhwc ijoAn2BIOXZmKQSEg96ysKxvZrgrbbn1 =3D/Q2j -----END PGP SIGNATURE----- -=3D This is automatically added to each message by the mailing script =3D-=t= he strange characters on the top line to the (_) sign. You can also look up t= he X-Original-From: line in the mail header. E-mail to subscribers: CHEMIST= RY(_)ccl.net or use:E-mail t= o administrators: CHEMISTRY-REQUEST(_)ccl.net or use http://www.ccl.net/cgi-b= in/ccl/send_ccl_messagehttp://www.ccl.net/chemistry= /sub_unsub.shtmlJob= : http://www.ccl.net/jobs Conferences: http://server.ccl.net/chemistry/anno= uncements/conferences/ Search Messages: http://www.ccl.net/chemistry/search= ccl/index.shtmlhttp= ://www.ccl.net/spammers.txt RTFI: http://www.ccl.net/chemistry/aboutccl/ins= tructions/ --0-1711288195-1302917252=:73717 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Hi Pascal,
 
Thank you so much for your reference.
 
Sue


--- On Fri, 4/15/11, pascal boulet pascal.boulet(0)u= niv-provence.fr <owner-chemistry(_)ccl.net> wrote:

From: pascal boulet pascal.boulet(0)univ-provence= .fr <owner-chemistry(_)ccl.net>
Subject: CCL:G: Local Density Functi= onal
To: "L, Sue " <chsue2004(_)yahoo.com>
Date: Friday, = April 15, 2011, 8:32 PM

Sent to CCL by: pascal boulet [pascal.boulet##univ-p= rovence.fr]
-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1

Hel= lo,

I think the introduction part of this article will give you the = answer.
http://arxiv.o= rg/pdf/cond-mat/0410129v3

Sincerely
Pascal

Le 15/04/20= 11 11:42, Sue L chsue2004[A]yahoo.com a =E9crit :
>
> Sent to CCL by: "Sue L" [chsue2004],[yahoo.com]
= > Dear all,
> In Gaussian 03, is Xalpha exchange functional also c= alled Slaters local density functional? What is the major difference betwee= n the XAlpha and Slater (HFS)?
> Thank you very much for your help.> Sue
>
>
>
>
>
>
>
><= BR>> E-mail to subscribers: CH= EMISTRY ~ ccl.net or use:
> http://www.ccl.net/cgi-bin/ccl/send_ccl_message>
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- --

!!!!WARNING: my phone number has CHANGED!!!!

Dr. = pascal Boulet, computational chemist
University of Aix-Marseille I
La= boratoire Chimie Provence, UMR 6264
Group of Theoretical Chemistry
Av= enue Normandie-Niemen
13397 Marseille Cedex 20
France
**********Tel. (+33) (0)413.55.18.10
Fax. (+33) (0)491.55.18.50
**********http://www.lc-provence.fr
https://sites.google.com/a/univ-provence.fr/pb-comput-chem=
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