From owner-chemistry@ccl.net Thu Jun 12 06:28:00 2014 From: "Sergio Manzetti sergio.manzetti::outlook.com" To: CCL Subject: CCL: Exchange correlation Message-Id: <-50195-140612062734-19433-+cTVjn++Y9EWoRNvyJjFpw-$-server.ccl.net> X-Original-From: Sergio Manzetti Content-Type: multipart/alternative; boundary="_c1ee6a37-0500-432c-aeaf-da192c3894b0_" Date: Thu, 12 Jun 2014 12:27:26 +0200 MIME-Version: 1.0 Sent to CCL by: Sergio Manzetti [sergio.manzetti:+:outlook.com] --_c1ee6a37-0500-432c-aeaf-da192c3894b0_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear all=2C when is it suitable to start considering Exchange correlation = between Electrons=2C (e.g pass Oxygen=2C Mg=2C Phosporous or further up in = the system)? =20 Best wishes =20 Sergio = --_c1ee6a37-0500-432c-aeaf-da192c3894b0_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dear all=2C when is it suitable = to start considering =3B Exchange correlation between Electrons=2C (e.g= pass Oxygen=2C Mg=2C Phosporous or further up in the system)?
 =3B<= BR>Best wishes
 =3B
Sergio
= --_c1ee6a37-0500-432c-aeaf-da192c3894b0_-- From owner-chemistry@ccl.net Thu Jun 12 08:07:01 2014 From: "Robert Molt r.molt.chemical.physics:+:gmail.com" To: CCL Subject: CCL: Exchange correlation Message-Id: <-50196-140612080615-21428-kRDTSflb4EVQ/MGSGUOghA++server.ccl.net> X-Original-From: Robert Molt Content-Transfer-Encoding: 7bit Content-Type: multipart/alternative; boundary=Apple-Mail-7888AA79-B63C-4551-A80F-09CB6437F07B Date: Thu, 12 Jun 2014 08:06:00 -0400 Mime-Version: 1.0 (1.0) Sent to CCL by: Robert Molt [r.molt.chemical.physics/./gmail.com] --Apple-Mail-7888AA79-B63C-4551-A80F-09CB6437F07B Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: quoted-printable Always Dr. Robert Molt Jr. r.molt.chemical.physics#,#gmail.com Nigel Richards Research Group Department of Chemistry & Chemical Biology Indiana University-Purdue University Indianapolis LD 326 402 N. Blackford St. Indianapolis, IN 46202 > On Jun 12, 2014, at 6:27 AM, "Sergio Manzetti sergio.manzetti::outlook.com= " wrote: >=20 > Dear all, when is it suitable to start considering Exchange correlation b= etween Electrons, (e.g pass Oxygen, Mg, Phosporous or further up in the syst= em)? > =20 > Best wishes > =20 > Sergio --Apple-Mail-7888AA79-B63C-4551-A80F-09CB6437F07B Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Always

Dr. Robert Molt Jr.
r= .molt.chemical.physics#,#gmail.com
Nigel Richards Research Group
Dep= artment of Chemistry & Chemical Biology
Indiana University-Purdu= e University Indianapolis
LD 326
402 N. Blackford St.
Indianapolis, IN 46= 202


On Jun 12, 2014, at 6= :27 AM, "Sergio Manzetti sergio.manzetti::out= look.com" <owner-chemistry= #,#ccl.net> wrote:

Dear all, when is it suitable to start considering  Ex= change correlation between Electrons, (e.g pass Oxygen, Mg, Phosporous or fu= rther up in the system)?
 
Best wishes
 
Sergio
=
= --Apple-Mail-7888AA79-B63C-4551-A80F-09CB6437F07B-- From owner-chemistry@ccl.net Thu Jun 12 16:10:00 2014 From: "William McDonald pchem]|[ucsc.edu" To: CCL Subject: CCL: Exchange correlation Message-Id: <-50197-140612145017-20986-FdgsRoCNBpF9LZkdRC49UQ++server.ccl.net> X-Original-From: William McDonald Content-Type: multipart/alternative; boundary=001a113a98d0b8c06104fba8072b Date: Thu, 12 Jun 2014 11:50:09 -0700 MIME-Version: 1.0 Sent to CCL by: William McDonald [pchem(~)ucsc.edu] --001a113a98d0b8c06104fba8072b Content-Type: text/plain; charset=UTF-8 In a system with more than one electron of the same spin. On Thu, Jun 12, 2014 at 3:27 AM, Sergio Manzetti sergio.manzetti:: outlook.com wrote: > Dear all, when is it suitable to start considering Exchange correlation > between Electrons, (e.g pass Oxygen, Mg, Phosporous or further up in the > system)? > > Best wishes > > Sergio > -- William J. McDonald Postdoctoral Scholar Department of Chemistry and Biochemistry University of California, Santa Cruz --001a113a98d0b8c06104fba8072b Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
In a system with more than one electron of the same spin.<= br>


On T= hu, Jun 12, 2014 at 3:27 AM, Sergio Manzetti sergio.manzetti::outlook.com <owner-chemistry-#-ccl.net> wrote:
Dear all, when is it suitable to start considering=C2= =A0 Exchange correlation between Electrons, (e.g pass Oxygen, Mg, Phosporou= s or further up in the system)?
=C2=A0
Best wishes
=C2=A0
Sergio



--
William J. M= cDonald
Postdoctoral Scholar
Department of Chemistry and Biochemistry=
University of California, Santa Cruz
--001a113a98d0b8c06104fba8072b-- From owner-chemistry@ccl.net Thu Jun 12 16:44:00 2014 From: "David A Case case+*+biomaps.rutgers.edu" To: CCL Subject: CCL: Exchange correlation Message-Id: <-50198-140612110728-28043-quSJc7s9OYQLP1ICrVqjEQ() server.ccl.net> X-Original-From: David A Case Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Thu, 12 Jun 2014 11:07:21 -0400 MIME-Version: 1.0 Sent to CCL by: David A Case [case()biomaps.rutgers.edu] > > Dear all, when is it suitable to start considering Exchange > > correlation between Electrons, (e.g pass Oxygen, Mg, Phosporous or > > further up in the system)? On Thu, Jun 12, 2014, Robert Molt r.molt.chemical.physics:+:gmail.com wrote: > Always Well, the hydrogen atom might be a notable exception here. :-) ...dave case From owner-chemistry@ccl.net Thu Jun 12 17:39:00 2014 From: "Christopher Cramer cramer%a%umn.edu" To: CCL Subject: CCL: Exchange correlation Message-Id: <-50199-140612173745-5459-mgwGcNDfLW6nInsFIwqI5A|,|server.ccl.net> X-Original-From: Christopher Cramer Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252 Date: Thu, 12 Jun 2014 16:37:39 -0500 Mime-Version: 1.0 (Mac OS X Mail 7.3 \(1878.2\)) Sent to CCL by: Christopher Cramer [cramer,,umn.edu] I’m gonna back Rob on this one. In formal DFT, the exchange functional includes the correction for self-interaction error, so even in the H atom with its single electron, you need the exchange term to cancel the spurious interaction of the classical charge distribution with itself. We can quibble about whether the wording of the original question, “between Electrons”, extends to “between different spatial regions of classical charge density”. But, to be frank, it’s worthwhile to note that even in Hartree-Fock theory, it is the exchange integral that exactly cancels the Coulomb integral associated with an electron interacting with itself, so… Chris On Jun 12, 2014, at 10:07, David A Case case+*+biomaps.rutgers.edu wrote: > > Sent to CCL by: David A Case [case()biomaps.rutgers.edu] > >>> Dear all, when is it suitable to start considering Exchange >>> correlation between Electrons, (e.g pass Oxygen, Mg, Phosporous or >>> further up in the system)? > > On Thu, Jun 12, 2014, Robert Molt r.molt.chemical.physics:+:gmail.com wrote: >> Always > > Well, the hydrogen atom might be a notable exception here. :-) > > ...dave case> > -- Christopher J. Cramer Elmore H. Northey Professor and Associate Dean for Academic Affairs University of Minnesota Department of Chemistry and College of Science & Engineering Minneapolis, MN 55455-0431 Phone: (612) 624-0859 (Chemistry) Phone: (612) 624-9371 (CSE) -------------------------- Mobile: (952) 297-2575 Email: cramer^-^umn.edu Twitter: ^-^ChemProfCramer Website: http://pollux.chem.umn.edu From owner-chemistry@ccl.net Thu Jun 12 18:14:00 2014 From: "Susi Lehtola susi.lehtola=alumni.helsinki.fi" To: CCL Subject: CCL: Exchange correlation Message-Id: <-50200-140612174827-13138-Z5C0ryyueHrFojM1tx8Jrg]=[server.ccl.net> X-Original-From: Susi Lehtola Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII Date: Fri, 13 Jun 2014 00:48:19 +0300 MIME-Version: 1.0 Sent to CCL by: Susi Lehtola [susi.lehtola##alumni.helsinki.fi] On Thu, 12 Jun 2014 11:50:09 -0700 "William McDonald pchem]|[ucsc.edu" wrote: > On Thu, Jun 12, 2014 at 3:27 AM, Sergio Manzetti sergio.manzetti:: > outlook.com wrote: > > Dear all, when is it suitable to start considering Exchange correlation > > between Electrons, (e.g pass Oxygen, Mg, Phosporous or further up in the > > system)? > > In a system with more than one electron of the same spin. > That is: in a system with more than zero electrons of the same spin. [Exchange is important even for a single electron, because it cancels out (or tries to) the self-Coulomb interaction.] For correlation, you need at least two, but even with a single electrons many correlation functionals yield non-zero correlation energies... -- --------------------------------------------------------------- Mr. Susi Lehtola, PhD Research Associate susi.lehtola-,-alumni.helsinki.fi Department of Applied Physics http://www.helsinki.fi/~jzlehtol Aalto University Finland --------------------------------------------------------------- Susi Lehtola, FT Tutkijatohtori susi.lehtola-,-alumni.helsinki.fi Fysiikan laitos http://www.helsinki.fi/~jzlehtol Aalto-yliopisto --------------------------------------------------------------- From owner-chemistry@ccl.net Thu Jun 12 20:20:00 2014 From: "William McDonald pchem=-=ucsc.edu" To: CCL Subject: CCL: Exchange correlation Message-Id: <-50201-140612190544-2389-R5D6sPkChcP/8/Y0PER76g/./server.ccl.net> X-Original-From: William McDonald Content-Type: multipart/alternative; boundary=001a113a664a681de304fbab9917 Date: Thu, 12 Jun 2014 16:05:38 -0700 MIME-Version: 1.0 Sent to CCL by: William McDonald [pchem a ucsc.edu] --001a113a664a681de304fbab9917 Content-Type: text/plain; charset=UTF-8 But isn't that a consequence of the mean-field approximation and not an intrinsic property of the electron? On Thu, Jun 12, 2014 at 2:48 PM, Susi Lehtola susi.lehtola= alumni.helsinki.fi wrote: > > Sent to CCL by: Susi Lehtola [susi.lehtola##alumni.helsinki.fi] > On Thu, 12 Jun 2014 11:50:09 -0700 > "William McDonald pchem]|[ucsc.edu" wrote: > > On Thu, Jun 12, 2014 at 3:27 AM, Sergio Manzetti sergio.manzetti:: > > outlook.com wrote: > > > Dear all, when is it suitable to start considering Exchange > correlation > > > between Electrons, (e.g pass Oxygen, Mg, Phosporous or further up in > the > > > system)? > > > > In a system with more than one electron of the same spin. > > > > That is: in a system with more than zero electrons of the same spin. > > [Exchange is important even for a single electron, because it cancels > out (or tries to) the self-Coulomb interaction.] > > For correlation, you need at least two, but even with a single > electrons many correlation functionals yield non-zero correlation > energies... > -- > --------------------------------------------------------------- > Mr. Susi Lehtola, PhD Research Associate > susi.lehtola ~~ alumni.helsinki.fi Department of Applied Physics > http://www.helsinki.fi/~jzlehtol Aalto University > Finland > --------------------------------------------------------------- > Susi Lehtola, FT Tutkijatohtori > susi.lehtola ~~ alumni.helsinki.fi Fysiikan laitos > http://www.helsinki.fi/~jzlehtol Aalto-yliopisto > ---------------------------------------------------------------> > > -- William J. McDonald Postdoctoral Scholar Department of Chemistry and Biochemistry University of California, Santa Cruz --001a113a664a681de304fbab9917 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
But isn't that a consequence of the mean-field approxi= mation and not an intrinsic property of the electron?


On Thu, Jun 12, 2014 at 2:48 = PM, Susi Lehtola susi.lehtola=3Dalumn= i.helsinki.fi <owner-chemistry*o*ccl.net> wrote:

Sent to CCL by: Susi Lehtola [susi.lehtola##alumni.helsinki.fi]
On Thu, 12 Jun 2014 11:50:09 -0700
"William McDonald pchem]|[ucsc.edu" <owner-chemistry ~~ ccl.net> wrote:
> On Thu, Jun 12, 2014 at 3:27 AM, Sergio Manzetti sergio.manzetti::
> outlook.com <o= wner-chemistry,,ccl.net>= ; wrote:
> > Dear all, when is it suitable to start considering =C2=A0Exchange= correlation
> > between Electrons, (e.g pass Oxygen, Mg, Phosporous or further up= in the
> > system)?
>
> In a system with more than one electron of the same spin.
>

That is: in a system with more than zero electrons of the same spin.

[Exchange is important even for a single electron, because it cancels
out (or tries to) the self-Coulomb interaction.]

For correlation, you need at least two, but even with a single
electrons many correlation functionals yield non-zero correlation
energies...
--
---------------------------------------------------------------
Mr. Susi Lehtola, PhD =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Research As= sociate
susi.lehtola ~~ alu= mni.helsinki.fi =C2=A0 Department of Applied Physics
http://www.h= elsinki.fi/~jzlehtol =C2=A0Aalto University
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Finland
---------------------------------------------------------------
Susi Lehtola, FT =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0Tutkijatohtori
susi.lehtola ~~ alu= mni.helsinki.fi =C2=A0 Fysiikan laitos
http://www.h= elsinki.fi/~jzlehtol =C2=A0Aalto-yliopisto
---------------------------------------------------------------



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--
William J. M= cDonald
Postdoctoral Scholar
Department of Chemistry and Biochemistry=
University of California, Santa Cruz
--001a113a664a681de304fbab9917-- From owner-chemistry@ccl.net Thu Jun 12 20:55:00 2014 From: "Kerry Jeffry Wrighton kerry.wrighton%usach.cl" To: CCL Subject: CCL: Spin Delocalization/Localization using two different functionals Message-Id: <-50202-140612190953-4177-l4w6aaFAp410E+/K8aEAQw a server.ccl.net> X-Original-From: "Kerry Jeffry Wrighton" Date: Thu, 12 Jun 2014 19:09:52 -0400 Sent to CCL by: "Kerry Jeffry Wrighton" [kerry.wrighton*usach.cl] Dear CCL team I have a question related to equilibrium geometries using B3LYP (hybrid) and BP86 (GGA) functionals using the same basis set for both methods (TZV). I have optimized the structure of a hexavanadium cluster, which contains 4 V(IV) and 2 V(V) atoms. When I used the B3LYP functional, spin density is perfectly localized over 4 V(IV) atoms. In the case of the BP86 functional the spin density is full delocalized over the 6 V atoms. In both cases, the structures are validated through the frequency analysis and comparison with bond distances of crystallographic data. Why did it happen? Best Regards Kerry Wrighton-Araneda