From owner-chemistry@ccl.net Mon Oct 19 00:01:01 2009 From: "ehsan shakerzadeh ehsan_shakerzadeh---yahoo.com" To: CCL Subject: CCL:G: how do NICS calculation Message-Id: <-40490-091018112058-4559-NdxvZKHcHP3M8VOgnxItog.:.server.ccl.net> X-Original-From: "ehsan shakerzadeh" Date: Sun, 18 Oct 2009 11:20:54 -0400 Sent to CCL by: "ehsan shakerzadeh" [ehsan_shakerzadeh-.-yahoo.com] To: All > From;ehsan Dear all, I know that I can do NICS calculation using gaussian. But IF I want do NICS SCAn how shuold I provide my input FIles. scincerely, EHSAn From owner-chemistry@ccl.net Mon Oct 19 07:04:00 2009 From: "V ronique LEGRAND vflegrand*_*free.fr" To: CCL Subject: CCL:G: spin contamination Message-Id: <-40491-091019070314-6100-LcGpFIc45uGYSkfShCiqtw~~server.ccl.net> X-Original-From: "V ronique LEGRAND" Date: Mon, 19 Oct 2009 07:03:10 -0400 Sent to CCL by: "V ronique LEGRAND" [vflegrand.^^^.free.fr] Hello everybody, I'm working on a radical molecule. My optimization in UMP2/6-31G** showed a spin contamination. I found a documentation written by David Young, that indicates 3 possible methods to solve this problem for unrestricted system: PUHF, PMP2 and SUHF. I tried all but at each time GAUSSIAN 03 ended abnormally because a problem of syntaxe on these keywords. Actualy, on the list of keywords availaible on gaussian website, I don't find them. So do they exist or not? If they exist, how do I utilize them. If they don't exist, is there an equivalent method to eliminate the spin contamination problem. Thank you in advance for any help or ideas. LEGRAND Veronique (PHD university paris V-FRANCE-vflegrand^^^free.fr) From owner-chemistry@ccl.net Mon Oct 19 07:54:01 2009 From: "Herbert Fruchtl herbert.fruchtl * st-andrews.ac.uk" To: CCL Subject: CCL: Summary: Total electron density cusps outside nuclei Message-Id: <-40492-091019070655-7381-Kn5tvvLo2yEB7J+OeKym0Q.:.server.ccl.net> X-Original-From: Herbert Fruchtl Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 19 Oct 2009 11:37:14 +0100 MIME-Version: 1.0 Sent to CCL by: Herbert Fruchtl [herbert.fruchtl---st-andrews.ac.uk] > > Now, I'm probably just too sceptical a person, but I'm still not 100% > sure that some weird electronic interactions couldn't give rise to > something that looks like cusps also at other places than nuclei, or at > least very close to "cusps" arising from real, non-pointlike nuclei. But > for all practical purposes, I do believe that Wilson's argument is valid. > I haven't read the references, but the simple hand-waving argument against cusps is that I don't see why the eigenfunctions or their derivatives would be discontinuous if the potential is smooth (i.e. analytic in the mathematical sense of the word). And the sum of coulomb potentials should be analytic except at the nuclei (in the approximation of zero-size nuclei, that is). If you get discontinuities due to cut-off radii or pseudopotentials, you have artefacts. If you don't want to use the mathematical definition of a cusp, then you can of course set an arbitrary definition of non-smoothness from which on you call it a cusp. And somebody else can argue otherwise. The language of mathematics was invented to prevent that... Herbert -- Herbert Fruchtl Senior Scientific Computing Officer School of Chemistry, School of Mathematics and Statistics University of St Andrews -- The University of St Andrews is a charity registered in Scotland: No SC013532 From owner-chemistry@ccl.net Mon Oct 19 10:05:01 2009 From: "Haibin Scopus lihb734-.-yahoo.com" To: CCL Subject: CCL:G: spin contamination Message-Id: <-40493-091019100222-3911-wQJL9HWpXDVsGfyOXRfi/w*server.ccl.net> X-Original-From: Haibin Scopus Content-Type: multipart/alternative; boundary="0-1461613841-1255960929=:92648" Date: Mon, 19 Oct 2009 07:02:09 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Haibin Scopus [lihb734|*|yahoo.com] --0-1461613841-1255960929=:92648 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Please try ROHF or ROMP2 again =A0 Haibin Li Institute of Functional Material Chemistry, Faculty of Chemistry Northeast Normal University=20 changchun, Jilin, 130024 PR CHINA E-mail: lihb734^^nenu.edu.cn; lihb734^^yahoo.com http://www.nenu.edu.cn --- On Mon, 10/19/09, V ronique LEGRAND vflegrand*_*free.fr wrote: > From: V ronique LEGRAND vflegrand*_*free.fr Subject: CCL:G: spin contamination To: "Li, Hai-Bin " Date: Monday, October 19, 2009, 11:03 AM Sent to CCL by: "V=A0 ronique=A0 LEGRAND" [vflegrand.^^.free.fr] Hello everybody, I'm working on a radical molecule. My optimization in UMP2/6-31G** showed a spin contamination. I found a documentation written by David Young, that=20 indicates 3 possible methods to solve this problem for unrestricted system:= =20 PUHF, PMP2 and SUHF. I tried all but at each time GAUSSIAN 03 ended abnorma= lly because a problem of syntaxe on these keywords. Actualy, on the list of=20 keywords availaible on gaussian website, I don't find them.=20 So do they exist or not? If they exist, how do I utilize them. If they don'= t=20 exist, is there an equivalent method to eliminate the spin contamination=20 problem. Thank you in advance for any help or ideas. LEGRAND Veronique (PHD university paris V-FRANCE-vflegrand[A]free.fr) -=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=0A=0A=0A --0-1461613841-1255960929=:92648 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Please try ROHF or ROMP2 again

 
Haibin Li
Institute of Functional Material Chemistry, Faculty of Chemistry
Northeast Normal University
changchun, Jilin, 130024 PR = CHINA

E-mail: lihb734^^nenu.edu.cn; lihb734^^yahoo.com
http://www.n= enu.edu.cn


--- On Mon, 10/19/09, V ronique LEGRAND vflegran= d*_*free.fr <owner-chemistry^^ccl.net> wrote:

From: V ronique LEGRAND vflegrand*_*free.fr <o= wner-chemistry^^ccl.net>
Subject: CCL:G: spin contamination
To: "Li= , Hai-Bin " <lihb734^^yahoo.com>
Date: Monday, October 19, = 2009, 11:03 AM


Sent to CCL by: "V  ronique  LEGRAND" = [vflegrand.^^.free.fr]
Hel= lo everybody,

I'm working on a radical molecule. My optimization in = UMP2/6-31G** showed a
spin contamination. I found a documentation writte= n by David Young, that
indicates 3 possible methods to solve this probl= em for unrestricted system:
PUHF, PMP2 and SUHF. I tried all but at eac= h time GAUSSIAN 03 ended abnormally
because a problem of syntaxe on thes= e keywords. Actualy, on the list of
keywords availaible on gaussian web= site, I don't find them.

So do they exist or not? If they exist, ho= w do I utilize them. If they don't
exist, is there an equivalent method= to eliminate the spin contamination
problem.

Thank you in advan= ce for any help or ideas.
LEGRAND Veronique (PHD university paris V-FRANCE-vflegrand[A]free.fr)



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=0A=0A --0-1461613841-1255960929=:92648-- From owner-chemistry@ccl.net Mon Oct 19 10:40:01 2009 From: "Close, David M. CLOSED!^!mail.etsu.edu" To: CCL Subject: CCL:G: spin contamination Message-Id: <-40494-091019101909-10749-hnR6G9kgjLoPyytDwVW8Og|*|server.ccl.net> X-Original-From: "Close, David M." Content-Class: urn:content-classes:message Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="us-ascii" Date: Mon, 19 Oct 2009 09:48:40 -0400 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED]-[mail.etsu.edu] Legrand: You do not need a PMP2 keyword to get the projected MP2 solution. It is already included in the output. The best place to look is in the final summary. You will see both the MP2 and PMP2 energies listed. Regards, Dave Close. -----Original Message----- > From: owner-chemistry+closed=3D=3Detsu.edu,,ccl.net [mailto:owner-chemistry+closed=3D=3Detsu.edu,,ccl.net] On Behalf Of V = ronique LEGRAND vflegrand*_*free.fr Sent: Monday, October 19, 2009 7:03 AM To: Close, David M. Subject: CCL:G: spin contamination Sent to CCL by: "V ronique LEGRAND" [vflegrand.,,.free.fr] Hello everybody, I'm working on a radical molecule. My optimization in UMP2/6-31G** showed a spin contamination. I found a documentation written by David Young, that=20 indicates 3 possible methods to solve this problem for unrestricted system:=20 PUHF, PMP2 and SUHF. I tried all but at each time GAUSSIAN 03 ended abnormally because a problem of syntaxe on these keywords. Actualy, on the list of keywords availaible on gaussian website, I don't find them.=20 So do they exist or not? If they exist, how do I utilize them. If they don't=20 exist, is there an equivalent method to eliminate the spin contamination problem. Thank you in advance for any help or ideas. LEGRAND Veronique (PHD university paris V-FRANCE-vflegrand[A]free.fr) -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Mon Oct 19 11:18:01 2009 From: "Joaquin Barroso Flores joaco_barroso-#-yahoo.com" To: CCL Subject: CCL: scan Message-Id: <-40495-091019103949-23995-GRN37/Jwo0g/DohHpkCG5g],[server.ccl.net> X-Original-From: Joaquin Barroso Flores Content-Type: multipart/alternative; boundary="0-1959791008-1255963176=:88238" Date: Mon, 19 Oct 2009 07:39:36 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Joaquin Barroso Flores [joaco_barroso%a%yahoo.com] --0-1959791008-1255963176=:88238 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hi Another way to do it is by using redundant coordinates: In the route section use opt=3Dmodredundant After the molecule specification leave a blank line (as usual!) and then ty= pe the following * C1 C2 * A1 C1 C2 A2 S 5 30.0 blank line The first line will associate ALL dihedral angles that use C1 and C2 as the= middle atoms and treat them as one (which prevents the overlap that you we= re talking about). C1 and C2 are the number identifications of the C atoms = whose bond you want to scan. The second line is simply the variable you wan= t to scan (A1 and A2 are the atoms you select for the dihedral angle to be = defined). "S" means to scan, and in this case we ask for five increments of= 30.0 degrees, which will create 6 structures (initial included) for a 180.= 0 deg scan.=20 Hope this helps Cheers! Joaquin =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D =0AJoaquin Barroso-Flores, Ph. D. =0AFacultatea de Chimie, Universitatea Babes-Bolyai =0ACluj-Napoca, Romania =0A =0A -> http://joaquinbarroso.com =0A -> http://joaquinbarroso.wordpress.com =0A =0Ajoaquinbarroso''a''chem.ubbcluj.ro =0Ajoaquin.barroso''a''gmail.com=20 =0A =0A"Blogastronom=EDa": http://joaquinbarroso.blogspot.com=20 =0A=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D --- El dom 18-oct-09, Cory Pye cpye]=3D[ap.smu.ca = escribi=F3: De:: Cory Pye cpye]=3D[ap.smu.ca Asunto: CCL: scan A: "Flores, Joaquin Barroso " Fecha: domingo 18 de octubre de 2009, 13:19 Sent to CCL by: Cory Pye [cpye+/-ap.smu.ca] Hi, This can be done by careful specification of the z-matrix, as in: C1 C2=A0 C1=A0=A0=A0C2C N=A0=A0=A0C2=A0=A0=A0NC=A0 =A0=A0=A0C1=A0 =A0 NCC H2A C2=A0=A0=A0H2AC=A0=A0=A0C1=A0 =A0 H2ACC=A0=A0=A0N=A0=A0=A0H2ACCN H2B C2=A0=A0=A0H2BC=A0=A0=A0C1=A0 =A0 H2BCC=A0=A0=A0N=A0=A0=A0H2BCCN H3A N=A0 =A0 H3AN=A0=A0=A0C2=A0 =A0 H3ANC=A0=A0=A0C1=A0 H3ANCC H3B N=A0 =A0 H3BN=A0=A0=A0C2=A0 =A0 H3BNC=A0=A0=A0C1=A0 H3BNCC O=A0=A0=A0C1=A0=A0=A0OC=A0 =A0=A0=A0C2=A0 =A0 OCC=A0 =A0=A0=A0N=A0=A0=A0OCC= N H1=A0 C1=A0=A0=A0H1C=A0 =A0 O=A0 =A0=A0=A0H1CO=A0 =A0 C2=A0 H1COC C2C=A0 =A0=A0=A0=3D=A0 1.55 NC=A0 =A0 =A0 =3D=A0 1.40 H2AC=A0 =A0 =3D=A0 1.09 H2BC=A0 =A0 =3D=A0 1.09 H3AN=A0 =A0 =3D=A0 1.03 H3BN=A0 =A0 =3D=A0 1.03 OC=A0 =A0 =A0 =3D=A0 1.20 H1C=A0 =A0=A0=A0=3D=A0 1.06 NCC=A0 =A0=A0=A0=3D=A0 109.5 H2ACC=A0=A0=A0=3D=A0 109.5 H2BCC=A0=A0=A0=3D=A0 109.5 H3ANC=A0=A0=A0=3D=A0 105.0 H3BNC=A0=A0=A0=3D=A0 105.0 OCC=A0 =A0=A0=A0=3D=A0 120.0 H1CO=A0 =A0 =3D=A0 120.0 H2ACCN=A0 =3D=A0=A0=A060.0 H2BCCN=A0 =3D=A0 -60.0 H3ANCC=A0 =3D=A0=A0=A060.0 H3BNCC=A0 =3D=A0 -60.0 (this might also be 180.0, depending on the desired = amine =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 conformation.) OCCN=A0 =A0 =3D=A0 =A0 0.0 S 24=A0 15.0 H1COC=A0=A0=A0=3D=A0 180.0 Note the definition of the aldehydic hydrogen w.r.t C1, O, and C2. As the O= CCN angle is rotated, this hydrogen goes along for the ride! -Cory On Sun, 18 Oct 2009, Alex Rudn rudikk99#%#yahoo.com wrote: > > Sent to CCL by: "Alex=A0 Rudn" [rudikk99%%yahoo.com] > Dear colleges, > > we are all familiar with a simple case of relaxed potential energy surfac= e scan: > > P HF/6-31G(d) scan=3Dopt nosymm > > H2O2 rotational potential 0. to 180., HF/6-31G(d) level > internal coordinates > > 0 1 > H1 > O2=A0 1=A0 r2 > O3=A0 2=A0 r3=A0 1=A0 a3 > H4=A0 3=A0 r2=A0 2=A0 a3=A0 1=A0 d4 > > r2=3D1.0 > r3=3D1.3 > a3=3D110. > d4=3D0.0 S=A0 18=A0 +10.0 > > here only dihedral angle of H atom moves. What if (and that;s my case) I = have more complicated geometry, such as >=A0 =A0 =A0 =A0 =A0 =A0=A0=A0H >=A0 =A0 =A0 =A0 =A0 =A0=A0=A0| >=A0 H2N- H2C - C =3D O > > and I want to see the energy difference when the whole C(O)H group rotate= s around C-C axes. That means I have to specify rotation of dihedral N-C-C-= O - that gives me N-C-C-H staying still and overlay O to H sooner or later. > > What's the solution? > > > I appreciate any useful comments. > > PS I considered an option of scanning of both dihedral - that gives me ta= ns of useless info and dramatic spend of time. > > Best regards, > > Alex> > =A0=A0=A0*************=A0 =A0 !=A0 Dr. Cory C. Pye *****************=A0 !=A0 Associate Professor ***=A0=A0=A0**=A0 =A0 **=A0 **=A0 !=A0 Theoretical and Computational Chemis= try **=A0=A0=A0*=A0 ****=A0 =A0 =A0 =A0 !=A0 Department of Chemistry, Saint Mar= y's University **=A0 =A0 =A0 *=A0 *=A0 =A0 =A0 =A0 !=A0 923 Robie Street, Halifax, NS B3H = 3C3 **=A0 =A0 =A0 *=A0 *=A0 =A0 =A0 =A0 !=A0 cpye[a]crux.stmarys.ca=A0=A0=A0htt= p://apwww.stmarys.ca/~cpye ***=A0 =A0=A0=A0*=A0 *=A0 =A0 **=A0 !=A0 Ph: (902)-420-5654=A0 FAX:(902)-49= 6-8104 *****************=A0 ! =A0=A0=A0*************=A0 =A0 !=A0 Les Hartree-Focks (Apologies to Montreal= Canadien Fans) -=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=0A=0A=0A Encuentra las mejores recetas en Yahoo! Cocina. = =0Ahttp://mx.mujer.yahoo.com/cocina/ --0-1959791008-1255963176=:88238 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Hi
Another way to do it is by using redund= ant coordinates:

In the route section use opt=3Dmodredundant

= After the molecule specification leave a blank line (as usual!) and then ty= pe the following

* C1 C2 *
A1 C1 C2 A2 S 5 30.0
blank line
=
The first line will associate ALL dihedral angles that use C1 and C2 as= the middle atoms and treat them as one (which prevents the overlap that yo= u were talking about). C1 and C2 are the number identifications of the C at= oms whose bond you want to scan. The second line is simply the variable you= want to scan (A1 and A2 are the atoms you select for the dihedral angle to= be defined). "S" means to scan, and in this case we ask for five increment= s of 30.0 degrees, which will create 6 structures (initial included) for a = 180.0 deg scan.

Hope this helps

Cheers!

Joaquin

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
=0AJoaquin Barroso-F= lores, Ph. D.
=0AFacultatea de Chimie, Universitatea Babes-Bolyai
=0A= Cluj-Napoca, Romania
=0A
=0A -> http://joaquinbarroso.com
=0A -= > http://joaquinbarroso.wordpress.com
=0A
=0Ajoaquinbarroso''a''ch= em.ubbcluj.ro
=0Ajoaquin.barroso''a''gmail.com
=0A
=0A"Blogastron= om=EDa": http://joaquinbarroso.blogspot.com
=0A=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D

--- El = dom 18-oct-09, Cory Pye cpye]=3D[ap.smu.ca <owner-chemistry-$-ccl.net&g= t; escribi=F3:

De:: Cory Pye cpye]= =3D[ap.smu.ca <owner-chemistry-$-ccl.net>
Asunto: CCL: scan
A: "F= lores, Joaquin Barroso " <joaco_barroso-$-yahoo.com>
Fecha: = domingo 18 de octubre de 2009, 13:19


Se= nt to CCL by: Cory Pye [cpye+/-ap.smu.ca]
Hi,

This can be done by= careful specification of the z-matrix, as in:

C1
C2  C1&nbs= p;  C2C
N   C2   NC   =   C1    NCC
H2A C2   H2AC  =  C1    H2ACC   N   H2ACCN
H= 2B C2   H2BC   C1    H2BCC   N   H2BCCN
H3A N    H3A= N   C2    H3ANC   C1  H3ANCCH3B N    H3BN   C2    H3BNC  = ; C1  H3BNCC
O   C1   OC  &= nbsp;  C2    OCC     N  &= nbsp;OCCN
H1  C1   H1C    O   &n= bsp; H1CO    C2  H1COC

C2C    &nb= sp;=3D  1.55
NC      =3D  1.40
H2AC  &n= bsp; =3D  1.09
H2BC    =3D  1.09
H3AN   = ; =3D  1.03
H3BN    =3D  1.03
OC    &nb= sp; =3D  1.20
H1C     =3D  1.06
NCC&nbs= p;    =3D  109.5
H2ACC   =3D  10= 9.5
H2BCC   =3D  109.5
H3ANC   =3D=   105.0
H3BNC   =3D  105.0
OCC    &= nbsp;=3D  120.0
H1CO    =3D  120.0
H2ACCN  = =3D   60.0
H2BCCN  =3D  -60.0
H3ANCC  = =3D   60.0
H3BNCC  =3D  -60.0 (this might also = be 180.0, depending on the desired amine
        &nb= sp;         conformation.)
OCCN    =3D&nbs= p;   0.0 S 24  15.0
H1COC   =3D  180.0
=
Note the definition of the aldehydic hydrogen w.r.t C1, O, and C2. As t= he OCCN
angle is rotated, this hydrogen goes along for the ride!

= -Cory

On Sun, 18 Oct 2009, Alex Rudn rudikk99#%#yahoo.com wrote:
=
>
> Sent to CCL by: "Alex  Rudn" [rudikk99%%yahoo.com]> Dear colleges,
>
> we are all familiar with a simple case= of relaxed potential energy surface scan:
>
> P HF/6-31G(d) sc= an=3Dopt nosymm
>
> H2O2 rotational potential 0. to 180., HF/6-31G(d) l= evel
> internal coordinates
>
> 0 1
> H1
> O2=   1  r2
> O3  2  r3  1  a3
> H4&n= bsp; 3  r2  2  a3  1  d4
>
> r2=3D1.0<= br>> r3=3D1.3
> a3=3D110.
> d4=3D0.0 S  18  +10.0<= br>>
> here only dihedral angle of H atom moves. What if (and that= ;s my case) I have more complicated geometry, such as
>    =          H
>       =      |
>  H2N- H2C - C =3D O
>
>= ; and I want to see the energy difference when the whole C(O)H group rotate= s around C-C axes. That means I have to specify rotation of dihedral N-C-C-= O - that gives me N-C-C-H staying still and overlay O to H sooner or later.=
>
> What's the solution?
>
>
> I appreciate = any useful comments.
>
> PS I considered an option of scanning of = both dihedral - that gives me tans of useless info and dramatic spend of ti= me.
>
> Best regards,
>
> Alex>
>

&= nbsp;  *************    !  Dr. Cory C. Pye
***= **************  !  Associate Professor
***   **=     **  **  !  Theoretical and Computational Chemi= stry
**   *  ****        ! = Department of Chemistry, Saint Mary's University
**     = *  *        !  923 Robie Street, Halifax, NS= B3H 3C3
**      *  *        !&n= bsp; cpye[a]crux.stmarys.ca   http://apwww.stmarys.ca/~cpye
***&nb= sp;    *  *    **  !  Ph: (902)-420-5654  FAX:(902)-496-8104
*****************  !
&= nbsp;  *************    !  Les Hartree-Focks (Apol= ogies to Montreal Canadien Fans)



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=0Ahttp://mx.mujer.yahoo.com/cocina/ --0-1959791008-1255963176=:88238-- From owner-chemistry@ccl.net Mon Oct 19 12:17:00 2009 From: "Mikael Johansson mikael.johansson()helsinki.fi" To: CCL Subject: CCL: Helsinki Winter School 2009: Chemical Bonding Message-Id: <-40496-091019113843-17975-cGGj1xLM/NMeE68txuzLNg{:}server.ccl.net> X-Original-From: Mikael Johansson Content-ID: Content-Type: MULTIPART/MIXED; BOUNDARY="-696237619-906384823-1255966573=:15510" Date: Mon, 19 Oct 2009 18:38:27 +0300 (EEST) MIME-Version: 1.0 Sent to CCL by: Mikael Johansson [mikael.johansson*helsinki.fi] This message is in MIME format. The first part should be readable text, while the remaining parts are likely unreadable without MIME-aware tools. ---696237619-906384823-1255966573=:15510 Content-Type: TEXT/PLAIN; FORMAT=flowed; CHARSET=ISO-8859-15 Content-Transfer-Encoding: 8BIT Content-ID: Hello All! The topic of this year's Winter School in Theoretical Chemistry is "Chemical Bonding", and takes place in Helsinki, Finland, 14-17 Dec 2009. Speakers include: Lester Andrews, University of Virginia Jean-Pierre Dognon, CEA Saclay Gernot Frenking, University of Marburg Martin Kaupp, University of Würzburg Peter Knowles, University of Cardiff Jan Lundell, University of Jyväskylä Pekka Pyykkö, University of Helsinki Michael W. Schmidt, Iowa State University Dage Sundholm, University of Helsinki Frank R. Wagner, Max Planck Institut, Dresden Participants are requested to register by November 15th, 2009. The School is free of charge for academic staff and students. See http://www.chem.helsinki.fi/Info/WinterSchool/ws2009.html for more information. Questions can be sent to ws2009#chem.helsinki.fi Welcome! On behalf of the organisers, Mikael J. http://www.iki.fi/~mpjohans/ ---696237619-906384823-1255966573=:15510-- From owner-chemistry@ccl.net Mon Oct 19 13:30:00 2009 From: "Emilio Xavier Esposito emilio.esposito*|*gmail.com" To: CCL Subject: CCL: COMP's San Francisco ACS meeting (Spring 2010) abstract deadline extended! Message-Id: <-40497-091019132705-26191-aeTrdN+rTgqQuOSQkFX43w#,#server.ccl.net> X-Original-From: Emilio Xavier Esposito Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=windows-1252 Date: Mon, 19 Oct 2009 12:55:11 -0400 MIME-Version: 1.0 Sent to CCL by: Emilio Xavier Esposito [emilio.esposito[a]gmail.com] Hi The COMP programming board has extended the abstract submission deadline for the Spring 2010 San Francisco ACS meeting to Monday, October 26th, 2009. To submit your abstract, please visit http://abstracts.acs.org Detailed instructions on submitting abstracts using the NEW abstract submission system (PACS) can be found here http://snipurl.com/sljbn (see =91PACS User Guides=92 near the bottom of the page). Also, if you have entered an abstract but have not submitted it by clicking on the =91Submit=92 button. Please log into PACS and click =91Submit=92. Due to the high volume of people trying to submit abstracts, we suggest that you do not submit your abstract today. However, please do not wait until the last minute to submit your abstract. See you in San Francisco! Jeffry D. Madura Emilio Xavier Esposito Follow us on twitter! http://twitter.com/acscomp From owner-chemistry@ccl.net Mon Oct 19 17:56:01 2009 From: "Pedro Salvador pedro.salvador[#]udg.edu" To: CCL Subject: CCL: IX Girona Seminar on Electron Density, Density Matrices, and Density Functional Theory. 5-8th July 2010 Girona Spain Message-Id: <-40498-091019175208-24137-VWKuqX6h0j14HwZeBT0pzw,,server.ccl.net> X-Original-From: Pedro Salvador Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 19 Oct 2009 23:51:55 +0200 MIME-Version: 1.0 Sent to CCL by: Pedro Salvador [pedro.salvador.:.udg.edu] FIRST ANNOUNCEMENT **************************************** IX Girona Seminar on Electron Density, Density Matrices, and Density Functional Theory. Dedicated to Prof. Ramon Carbo-Dorca on occasion of his 70th birthday 5 - 8 July 2010, Girona, Catalonia Spain http://stark.udg.edu/gs2010 *************************************** Scope The Girona Seminars have been taken place in the historic town of Girona every two years since back to 1993, with the aim of bringing together, in a beautiful environment and in an informal and friendly atmosphere, young and senior scientists. We have decided to continue next year the organization of the Girona Seminars that started in 1993 and continued until 2008 with the VIII edition. We are now starting the organization of the IX Girona Seminar that will be held at the Universitat de Girona from July 5th until July 8th 2010 and will be dedicated to Prof. Dr. Ramon Carbo-Dorca on occasion of his 70th birthday. The aim of the conference is to give the audience an impression of the recent developments and applications of quantum chemistry for the analysis of the electron density, density matrices, and density functional theory. This will be the main subject, although, following the philosophy of the previous Girona Seminars, other aspects such as theoretical chemistry, quantum chemistry, mathematical chemistry, molecular similarity, molecular properties, nature of the chemical bond, and quantitative structure-property relationships will be also welcome. More details regarding pre-registration, accomodation, conference site and other matters, will be found on our WWW site: http://stark.udg.edu/gs2010 Confirmed speakers: Neil Allan (United Kingdom) Paul Ayers (Canada) Evert Jan Baerends (The Netherlands) Axel Becke (Canada) Joan Bertran (Spain) F. Matthias Bickelhaupt (The Netherlands) Patrick Bultinck (Belgium) Ramon Carbo-Dorca (Spain) Jerzy Cioslowski (Poland) David Cooper (United Kingdom) Gustavo E. Scuseria (USA) Gernot Frenking (Germany) Patricio Fuentealba (Chile) Paul Geerlings (Belgium) Andrew Gilbert (Australia) Peter Gill (Australia) Paola Gori-Giorgi (France) Stefan Grimme (Germany) Kimihiko Hirao (Japan) So Hirata (USA) Peter Karadakov (United Kingdom) Jacek Karwowski (Poland) Werner Kutzelnigg (Germany) Mel Levy (USA) Angel Martin-Pendas (Spain) Istvan Mayer (Hungary) Paul Mezey (Canada) Paula Mori-Sanchez (USA) Johanes Neugebauer (The Netherlands) John Perdew (USA) Mario Piris (Spain) Robert Ponec (Czech Republic) Jana Roithova (Czech Republic) Andreas Savin (France) Luis Seijo (Spain) Brian Sutcliffe (Belgium) Marcel Swart (Spain) Agnes Szabados (Hungary) Seiichiro Ten-no (Japan) David Tozer (United Kingdom) Jesus Ugalde (Spain) Weitao Yang (USA) Michal Zielinski (Poland) International Advisory Board: Evert Jan Baerends (The Netherlands) F. Matthias Bickelhaupt (The Netherlands) Patrick Bultinck (Belgium) Jerzy Cioslowski (Poland) David Cooper (United Kingdom) Jacek Karwowski (Poland) Gernot Frenking (Germany) Paul Geerlings (Belgium) Peter Gill (Australia) Kimihiko Hirao (Japan) Angel Martin-Pendas (Spain) Istvan Mayer (Hungary) Paul Mezey (Canada) Robert Ponec (Czech Republic) Andreas Savin (France) Jesus Ugalde (Spain) We would like to encourage all of you to join us in the forthcoming Girona Seminar. A limited number of short oral scientific contributions are still available for participants and in particular young researchers. We look forward to seeing you in Girona. Sincerely, The Organising Committee Prof. Dr. Miquel Sola Chairman of the Local Organizing Committee e-mail: miquel.sola|-|udg.edu Dr. Lluis Blancafort Vice-chairman of the Local organizing Committee e-mail: lluis.blancafort|-|udg.edu Dr. Pedro Salvador Secretary of the Local organizing Committee e-mail: pedro.salvador|-|udg.edu Dr. Jordi Poater Vice-secretary of the Local organizing Committee e-mail: jordi.poater|-|udg.edu From owner-chemistry@ccl.net Mon Oct 19 22:11:00 2009 From: "Andrey Kalinichev kalinich||chemistry.msu.edu" To: CCL Subject: CCL: Symposium "Predicting Molecular Properties of the Mineral-Water Interface: Challenges and Opportunities for High Performance Computing" at the ACS 2010 Spring Meeting Message-Id: <-40499-091019211531-15868-gm70gv4LFC64kiIBUUnzGg%server.ccl.net> X-Original-From: Andrey Kalinichev Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 19 Oct 2009 20:45:14 -0400 MIME-Version: 1.0 Sent to CCL by: Andrey Kalinichev [kalinich a chemistry.msu.edu] Dear colleagues, We would like to call your attention to a joint symposium of the GEOC and COMP Divisions of the American Chemical Society "Predicting Molecular Properties of the Mineral-Water Interface: Challenges and Opportunities for High Performance Computing" that is being organized for the ACS 239th National Meeting, March 21-25, 2010, in San Francisco. The symposium will focus on the scientific challenges of large-scale geochemical computational molecular modeling and on the HPC approaches to meeting those challenges. We are planning to discuss what the existing and emerging petascale supercomputing capabilities can provide in terms of better molecular-level understanding of the structure, dynamics and reactivity of mineral-water interfaces and related problems. Presently confirmed invited speakers include: Eric Bylaska (Pacific Northwest National Laboratory) - HPC geochemistry with NWChem | Peter Coveney (University College London) - large-scale molecular simulations of clay-related systems | Randall Cygan (Sandia National Laboratories) - large-scale MD simulations of mineral-water systems | David Dixon (University of Alabama) - electronic structure theory for petaflop computational geochemistry | Ivan Ufimtsev (Stanford University) - high performance computing using graphical processing units (GPUs) | Abstracts (150 words) should be submitted through the ACS PACS system at http://abstracts.acs.org by October 26th. Hope to see you in San Francisco! Symposium Organizers -- Andrey Kalinichev Department of Chemistry, Department of Geological Sciences Michigan State University kalinich[-]chemistry.msu.edu -- James Kubicki Department of Geosciences The Pennsylvania State University kubicki[-]geosc.psu.edu -- David Dixon Department of Chemistry University of Alabama dadixon[-]as.ua.edu