From owner-chemistry@ccl.net Thu Apr 17 02:21:00 2008 From: "Sue Lam chsue2004#yahoo.com" To: CCL Subject: CCL:G: UV-Vis spectra prediction Message-Id: <-36770-080417013341-22370-0oQKZhUoORWKTjEPtPAsZA]|[server.ccl.net> X-Original-From: Sue Lam Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-2006443586-1208406809=:8689" Date: Wed, 16 Apr 2008 21:33:29 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Sue Lam [chsue2004|-|yahoo.com] --0-2006443586-1208406809=:8689 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear David Gallagher, I am also interested in that topic. Could I have a copy of your powerpoint? Thanks, Sue "David Gallagher gallagher.da{=}gmail.com" wrote: Bonjour Jerome, The band-width is related to the gradient of the excited state at the transition, i.e. a high gradient allows access to more vibrational levels > from the ground state and hence, a higher band-width, conversely a low gradient gives a narrow peak. I have some Powerpoint slides on UV-spectra that I put together a few years ago explaining the concept . Please let me know if you want a copy of them. Regards, David Gallagher CACheResearch.com At 05:16 AM 4/16/2008, Jerome Kieffer Jerome.Kieffer{=}terre-adelie.org wrote: Dear CCLers, I am trying to reproduce experimental UV-spectra of organic molecules : After the conversion wavelength (nm) -> energy (cm-1) of the experimental spectrum, I deconvoluted it by a sum of gaussian functions (using FitYK). It fits well. Transitions I obtained using TDDFT are pretty good compared with the center of the gaussian deconvolution, but the FWHM of the experimental spectrum's gaussian varies from 2000 to 8000 cm-1. So my question is: is it possible to calculate the broadening of an absorption band ? some software like gausssum suggest a FWMH of arround 3000cm-1 Thank you for your help Regards --------------------------------- Jérôme Kieffer http://www.terre-adelie.org --------------------------------- Be a better friend, newshound, and know-it-all with Yahoo! Mobile. Try it now. --0-2006443586-1208406809=:8689 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit

Dear David Gallagher,

I am also interested in that topic. Could I have a copy of your powerpoint?

Thanks,

Sue

"David Gallagher gallagher.da{=}gmail.com" <owner-chemistry,ccl.net> wrote:

Bonjour Jerome,

The band-width is related to the gradient of the excited state at the transition, i.e. a high gradient allows access to more vibrational levels > from the ground state and hence, a higher band-width, conversely a low gradient gives a narrow peak. I have some Powerpoint slides on UV-spectra that I put together a few years ago explaining the concept . Please let me know if you want a copy of them.

Regards,
David Gallagher
CACheResearch.com

At 05:16 AM 4/16/2008, Jerome Kieffer Jerome.Kieffer{=}terre-adelie.org wrote:

Dear CCLers,

I am trying to reproduce experimental UV-spectra of organic molecules :

After the conversion wavelength (nm) -> energy (cm-1) of the experimental spectrum, I deconvoluted it by a sum of gaussian functions (using FitYK). It fits well.

Transitions I obtained using TDDFT are pretty good compared with the center of the gaussian deconvolution, but the FWHM of the experimental spectrum's gaussian varies from 2000 to 8000 cm-1.

So my question is: is it possible to calculate the broadening of an absorption band ? some software like gausssum suggest a FWMH of arround 3000cm-1
Thank you for your help

Regards

Jérôme Kieffer
http://www.terre-adelie.org

Be a better friend, newshound, and know-it-all with Yahoo! Mobile. Try it now. --0-2006443586-1208406809=:8689-- From owner-chemistry@ccl.net Thu Apr 17 03:10:01 2008 From: "gnli gnli:dicp.ac.cn" To: CCL Subject: CCL:G: UV-Vis spectra prediction Message-Id: <-36771-080417030204-14621-CZncSMxwDil3ibb1JSYTmQ:-:server.ccl.net> X-Original-From: "gnli" Content-Type: multipart/alternative; boundary="----=_NextPart_000_002D_01C8A09B.DC4BF680" Date: Thu, 17 Apr 2008 15:01:02 +0800 MIME-Version: 1.0 Sent to CCL by: "gnli" [gnli_+_dicp.ac.cn] This is a multi-part message in MIME format. ------=_NextPart_000_002D_01C8A09B.DC4BF680 Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable Dear David, Could you please give me a copy of your Powerpoint slides? Thank you very much! best wishes Guanna Li gnli###dicp.ac.cn _____ =20 > From: owner-chemistry###ccl.net [mailto:owner-chemistry###ccl.net]=20 Sent: Thursday, April 17, 2008 2:51 AM To: Li, Guanna Subject: CCL:G: UV-Vis spectra prediction =20 Bonjour Jerome, The band-width is related to the gradient of the excited state at the transition, i.e. a high gradient allows access to more vibrational = levels > > from the ground state and hence, a higher band-width, conversely a low gradient gives a narrow peak. I have some Powerpoint slides on = UV-spectra that I put together a few years ago explaining the concept . Please let = me know if you want a copy of them. Regards, David Gallagher CACheResearch.com At 05:16 AM 4/16/2008, Jerome Kieffer = Jerome.Kieffer{=3D}terre-adelie.org wrote: Dear CCLers, I am trying to reproduce experimental UV-spectra of organic molecules : After the conversion wavelength (nm) -> energy (cm-1) of the = experimental spectrum, I deconvoluted it by a sum of gaussian functions (using = FitYK). It fits well. Transitions I obtained using TDDFT are pretty good compared with the = center of the gaussian deconvolution, but the FWHM of the experimental = spectrum's gaussian varies from 2000 to 8000 cm-1. So my question is: is it possible to calculate the broadening of an absorption band ? some software like gausssum suggest a FWMH of arround 3000cm-1 =20 Thank you for your help Regards _____ =20 J=E9r=F4me Kieffer http://www.terre-adelie.org =20 ------=_NextPart_000_002D_01C8A09B.DC4BF680 Content-Type: text/html; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable

Dear = David,

Could you please give = me a copy of your Powerpoint slides?

Thank you very = much!

best = wishes
Guanna Li
gnli###dicp.ac.cn

From: owner-chemistry###ccl.net [mailto:owner-chemistry###ccl.net]
Sent: Thursday, April 17, = 2008 2:51 AM
To: Li, Guanna =
Subject: CCL:G: UV-Vis = spectra prediction

Bonjour Jerome,

The band-width is related to the gradient of the excited state at the transition, i.e. a high gradient allows access to more vibrational = levels > > from the ground state and hence, a higher band-width, conversely a low = gradient gives a narrow peak. I have some Powerpoint slides on UV-spectra = that I put together a few years ago explaining the concept . Please let me know = if you want a copy of them.

Regards,
David Gallagher
CACheResearch.com

At 05:16 AM 4/16/2008, Jerome Kieffer = Jerome.Kieffer{=3D}terre-adelie.org wrote:

Dear CCLers,

I am trying to reproduce experimental UV-spectra of organic molecules = :

After the conversion wavelength (nm) -> energy (cm-1) of = the experimental spectrum, I deconvoluted it by a sum of gaussian = functions (using FitYK). It fits well.

Transitions I obtained using TDDFT are pretty good compared with the = center of the gaussian deconvolution, but the FWHM of the experimental = spectrum's gaussian varies from 2000 to 8000 cm-1.

So my question is: is it possible to calculate the broadening of an = absorption band ? some software like gausssum suggest a FWMH of arround = 3000cm-1 =
Thank you for your help

Regards

J=E9r=F4me Kieffer
http://www.terre-adelie.org

------=_NextPart_000_002D_01C8A09B.DC4BF680-- From owner-chemistry@ccl.net Thu Apr 17 10:30:00 2008 From: "Ulrich Scharfenort scharfenort__ltt.rwth-aachen.de" To: CCL Subject: CCL: NWChem a few questions Message-Id: <-36772-080417102448-14727-WrbFEJdcNKR4zhkWnAt2bw[A]server.ccl.net> X-Original-From: Ulrich Scharfenort Content-transfer-encoding: 7BIT Content-type: text/plain; charset=ISO-8859-15; format=flowed Date: Thu, 17 Apr 2008 15:54:30 +0200 MIME-version: 1.0 Sent to CCL by: Ulrich Scharfenort [scharfenort#ltt.rwth-aachen.de] Hello, currently I am testing NWChem and I have a few questions. 1. Is there an Option for internal Rotion of Methylgroups etc. ? 2. Currently I redirect the screen output by > filename.out. How do I tell NWChem it should write everything directly into an outputfile 3. Is there a list for the correct syntax for the in the appendix given basis sets? Thanks for your afford Ulrich Scharfenort From owner-chemistry@ccl.net Thu Apr 17 11:05:00 2008 From: "luca bertini luca.bertini]-[unimib.it" To: CCL Subject: CCL: low-spin versus high-spin complexes Message-Id: <-36773-080417103521-17543-8/D/dF8hDclIKDUE5T3HnA*o*server.ccl.net> X-Original-From: "luca bertini" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1;format="flowed" Date: Thu, 17 Apr 2008 13:13:47 +0200 MIME-Version: 1.0 Sent to CCL by: "luca bertini" [luca.bertini*_*unimib.it] Dear All, I agree that the energy comparison of low- and high-spin states for TM complexes is not an easy task. Actually I also used the modified B3LYP proposed by Reiher et al, for Fe2(CO)8 (Structure and Energetics of Fe2(CO)8 Singlet and Triplet Electronic States; Bertini, L.; Bruschi, M.; De Gioia, L.; Fantucci, P.;J. Phys. Chem. A.; (Article); 2007; 111(48); 12152-12162). In this particular case, we found that single-point CCSD singlet-triplet gap computations agree with B3LYP results. I hope this can help you, Luca Bertini On Wed, 16 Apr 2008 19:30:33 +0200 "Frank Neese neese . thch.uni-bonn.de" wrote: > > Sent to CCL by: Frank Neese [neese ~~ thch.uni-bonn.de] > Gonzalo Jim nez-Os s gjimenez[*]unizar.es wrote: >> Sent to CCL by: "Gonzalo Jim nez-Os s" >>[gjimenez,,unizar.es] >> Dear CCL'ers >> >> I have some doubts about the possibility to directly >>compare the energy of two different spin configurations >>of a given compound. For instance, one can compute the >>energy (and hence the optimized geometries) of a neutral >>dichloro-Co(II) complex in both low-spin (multiplicity 2) >>and high-spin (multiplicity 4) configurations. In my >>experience, the high-spin energies are always lower than >>the low-spin ones by more than 20 kcal/mol but with >>significant differences depending on the used functional >>(b3lyp and m05-2x under open-shell conditions). My >>question is: are these black box energy values >>comparable? If so, should I safely discard low-spin >>states and carry out the whole calculations with the >>high-spin configuration? >> > Yes, these values are comparable but whether or not you >should discard one solution is system dependent. There >actually is a rich literature on this subject. In most >cases DFT tends to overstabilize low spin states but this >tends to be critically dependent on the amount of HF >exchange - the "optimal value" of %HF exchange - >unfortunately - depends on the system. HF itself hugely >overstabilizes high spin states. Reiher and co-workers >recommend 15% HF exchange in B3LYP instead of the usual >20% for Fe(II). See: > > M. Reiher, O. Salomon, B. A. Hess, Reparametrization of >hybrid functionals based on energy differences of states >of dierent multiplicity, Theor. Chem. Acc. 107 2001, 48 > > See also: > >Fouqeau, A.; Casida, M.E.; Lawson, L.M.; Hauser, A.; >Neese, F. (2005) Comparison of Density Functionals for >Energy and Structural Differences Between the High-[5T2g: >(t2g4)(eg2)] and Low-[1A1g: (t2g6)(eg0)] Spin States of >Iron(II) Coordination Compounds : II. Comparison of >Results for More than Ten Modern Functionals with Ligand >Field Theory and Ab Initio Results for Hexaquoferrous >Dication, [Fe(H2O)6]2+ and Hexaminoferrous Dication >[Fe(NH3)6]2+, J. Chem. Phys., 122, 044110/1-13 > > >Fouqueau, A.; Mer, S.; Casida, M.E.; Daku, L.M.L.; >Hauser, A.; Mieva, T.; Neese, F. (2004) Comparison of >Density Functionals for Energy and Structural Differences >between the High [5T2g: t2g4eg2] and Low [1A1g: t2g6] >Spin States of the Hexaquo-Ferrous Ion, [Fe(H2O)6]2+, J. >Chem. Phys., 120, 9473-9486 > > and many many others if you look for the authors Reiher, >Casida, Harvey, Shaik, Swart, Paulsen among others you >will find many papers comparing different functionals. > > If your Co(II) systems are approximately tetrahedral, >high-spin is the chemically sensible multiplicity. > >> In connection with this question, are the DFT energies >>of analogous monocationic Cu(I) (closed-shell, singlet) >>and dicationic Cu(II) (open-shell, doublet) complexes >>comparable? I mean, when the only difference between the >>two species is the oxidation state of the metal atom (and >>leaving apart the counteranions), is there any sense in >>comparing the relative stability of each (DFT) calculated >>structures? >> > The difference between the two energies for Cu(II) and >Cu(I) at the same geometry represents the vertical >ionization potential and at individually optimized >geometries the adiabatic ionization potential. In reality >these complexes exist in solution and will have very >different solvatization energies. If you would calculate >this perfectly you would obtain as the difference in free >energy the redox potential of the Cu(II)/Cu(I) couple. > > > Hope that helps, >Frank > > > -- > --------------------------------------------------------------- > Prof. Dr. Frank Neese > Lehrstuhl fuer Theoretische Chemie > Universitaet Bonn > Wegelerstr. 12 > D-53115 Bonn, Germany > neese{:}thch.uni-bonn.de > Phone: +49-28-732351 >FAX: +49-(0)228-739064 > --------------------------------------------------------------- > > > > -= This is automatically added to each message by the >mailing script =- > 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 administrators: CHEMISTRY-REQUEST{:}ccl.net or >useConferences: >http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, >Password: search)> > RTFI: >http://www.ccl.net/chemistry/aboutccl/instructions/ > > Luca Bertini Dipartimento di Biotecnologie e Bioscienze Universita' degli Studi di Milano-Bicocca Piazza della Scienza, 2 20126 Milano, Italy Tel: +39 02 64483438 From owner-chemistry@ccl.net Thu Apr 17 11:40:00 2008 From: "errol lewars elewars[*]trentu.ca" To: CCL Subject: CCL:G: spin multiplicity Message-Id: <-36774-080416192038-4008-R/psmFG9YNGmJ6IsEHvgVg~!~server.ccl.net> X-Original-From: errol lewars Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 16 Apr 2008 18:24:49 -0400 MIME-Version: 1.0 Sent to CCL by: errol lewars [elewars^-^trentu.ca] 2008 April 23 The multiplicity is M = 2S +1 where S = algebraic sum of the spins. For a closed-shell molecule,S = 0 (e.g. 1/2 +(-1/2) + 1/2 + (-1/2) ... = 0), so M = 0 + 1 = 1, a singlet For a monoradical, there is one unpaired electron and S = 1/2, so M = 2(1/2) + 1 = 1 + 1 = 2, a doublet For a species with two unpaired electrons of like spin, e. g. the usual kind of diradical, S = 1/2 + 1/2 = 1, and M = 2(1) +1 = 3, a triplet. E. Lewars === Sahar Shamseldden ABDALLA sahar_shams20^hotmail.com wrote: >Sent to CCL by: "Sahar Shamseldden ABDALLA" [sahar_shams20(0)hotmail.com] >Iam doing Mo calculations on some organic molecules using GaussiaN AND I WOULD BE GRATEFUL TO ANYONE CAN HELP ME IN CALCULAtion the spin multiplicity. My method to do that is simply account the total number of electron in the all contributed atoms and devided by two. >thank you in advance >SAHAR >sahar_shams20_+_hotmail.com> > > > From owner-chemistry@ccl.net Thu Apr 17 12:16:00 2008 From: "david.giesen(-)kodak.com" To: CCL Subject: CCL:G: parallel processing in Gaussian Message-Id: <-36775-080416160953-22520-Fb6F9LPm7gfPrelA5BzhAA[]server.ccl.net> X-Original-From: david.giesen]=[kodak.com Content-Type: text/plain; charset="US-ASCII" Date: Wed, 16 Apr 2008 15:31:13 -0400 MIME-Version: 1.0 Sent to CCL by: david.giesen..kodak.com Dave Close's advice is good in general, but if that were the problem, Gaussian would terminate well before beginning the calculation - usually during the input-processing step. In my experience, the error message Alexander reports typically means that not enough memory has been allocated to the job using the %mem Link 0 command. Upping this value should do the trick. And I have no idea why Linda is mentioned in the error message - but that is normal in my experience. At least it doesn't indicate you are running MORE than 1 Linda process! Dave Giesen "Close, David M. CLOSED##mail.etsu.edu" Sent by: owner-chemistry(-)ccl.net 04/15/2008 12:27 PM Please respond to "CCL Subscribers" To "Giesen, David J " cc Subject CCL:G: parallel processing in Gaussian Sent to CCL by: "Close, David M." [CLOSED###mail.etsu.edu] Alexander: You have a good idea here. You can indeed use normal Gaussian code to run jobs on several processors. But it is not as simple as using the keyword NProcs=2. You also have to allocate memory. You can either modify the kernel to do this, or you can take care of this on boot-up. You need to write something like echo "memory size per processor" >/proc/sys/kernel/shmmax There is a thread on the CCL archive that describes how to allocate the memory. Regards, Dave Close -----Original Message----- > From: owner-chemistry*_*ccl.net [mailto:owner-chemistry*_*ccl.net] Sent: Tuesday, April 15, 2008 4:40 AM To: Close, David M. Subject: CCL:G: parallel processing in Gaussian Sent to CCL by: "Lukasz Cwiklik" [cwiklik(!)gmail.com] On Mon, Apr 14, 2008 at 10:48 PM, Alexander Hoepker achoepker!A!gmail.com wrote: > > Sent to CCL by: "Alexander Hoepker" [achoepker%x%gmail.com] > I'm a running Gaussian 03 calculations on a dual quad core xeon > machine (Linux) with a total of 16 GB and would like to take advantage > of all eight cores. > I used the %NProcShared=8 command and this appeared to work just fine. > However, the number of shared processors keeps getting reduced. > > CouldSu: requested number of processors reduced to : 2 ShMem 1 Linda > > Should the number of processors shared be 2 instead and would it take > advantage of all eight cores? Also, why does it mention Linda if I'm > not trying to parallel process with separate machines? > Dear Alexander, I am also running Gaussian03 on dual quad core Xeon machine under Linux using: %nprocshared=8 I get in the output: *** %nprocshared=8 Will use up to 8 processors via shared memory. *** and indeed it uses 8 CPUs for calculations in my case. So in principle your input with 8 processors is correct. Are you starting Gaussian using g03 binary or some extra scripts (Linda seems to be started unnecessarily)? Best, Lukasz -- Lukasz Cwiklik http://cwiklik.wordpress.comhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/spammers.txthttp://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 Thu Apr 17 12:50:00 2008 From: "David Gallagher gallagher.da]~[gmail.com" To: CCL Subject: CCL:G: UV-Vis spectra prediction Message-Id: <-36776-080417115143-4406-xWYC+K4Jj3yW7JW3WRfmHQ * server.ccl.net> X-Original-From: David Gallagher Content-Type: multipart/alternative; boundary="=====================_7369656==.ALT" Date: Thu, 17 Apr 2008 08:42:02 -0700 Mime-Version: 1.0 Sent to CCL by: David Gallagher [gallagher.da/./gmail.com] --=====================_7369656==.ALT Content-Type: text/plain; charset="iso-8859-1"; format=flowed Content-Transfer-Encoding: quoted-printable Dear Eric, Thank you for the suggestion, I have posted the=20 slides on bandwidth at http://www.cacheresearch.com/presentations.html . If anyone has any problems with the download or=20 any questions, please don't hesitate to contact me. Regards, David A. Gallagher www.CACheResearch.com At 03:07 AM 4/17/2008, Eric Breynaert wrote: >Dear david, > >Could you send me a copy of your PP slides on UV spectra? >Maybe you could post a link to ccl.net. > >best regards, > >eric breynaert > From: owner-chemistry/./ccl.net [mailto:owner-chemistry/./ccl.net] Sent: Thursday, April 17, 2008 2:51 AM To: Li, Guanna Subject: CCL:G: UV-Vis spectra prediction Bonjour Jerome, The band-width is related to the gradient of the=20 excited state at the transition, i.e. a high=20 gradient allows access to more vibrational levels=20 > from the ground state and hence, a higher=20 band-width, conversely a low gradient gives a=20 narrow peak. I have some Powerpoint slides on=20 UV-spectra that I put together a few years ago=20 explaining the concept . Please let me know if you want a copy of them. Regards, David Gallagher CACheResearch.com At 05:16 AM 4/16/2008, Jerome Kieffer Jerome.Kieffer{=3D}terre-adelie.org= wrote: Dear CCLers, I am trying to reproduce experimental UV-spectra of organic molecules : After the conversion wavelength (nm) -> energy=20 (cm-1) of the experimental spectrum, I=20 deconvoluted it by a sum of gaussian functions (using FitYK). It fits well. Transitions I obtained using TDDFT are pretty=20 good compared with the center of the gaussian=20 deconvolution, but the FWHM of the experimental=20 spectrum's gaussian varies from 2000 to 8000 cm-1. So my question is: is it possible to calculate=20 the broadening of an absorption band ? some=20 software like gausssum suggest a FWMH of arround 3000cm-1 Thank you for your help Regards ---------- J=E9r=F4me Kieffer --=====================_7369656==.ALT Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear Eric,

Thank you for the suggestion, I have posted the slides on bandwidth at http://www.cacheresearch.com/presentations.html .

If anyone has any problems with the download or any questions, please don't hesitate to contact me.

Regards,
David A. Gallagher
www.CACheResearch.com

At 03:07 AM 4/17/2008, Eric Breynaert wrote:

Dear david,

Could you send me a copy of your PP slides on UV spectra?
Maybe you could post a link to ccl.net.

best regards,

eric breynaert

From: owner-chemistry/./ccl.net [ mailto:owner-chemistry/./ccl.net]
Sent: Thursday, April 17, 2008 2:51 AM
To: Li, Guanna
Subject: CCL:G: UV-Vis spectra prediction

Bonjour Jerome,

The band-width is related to the gradient of the excited state at the transition, i.e. a high gradient allows access to more vibrational levels > from the ground state and hence, a higher band-width, conversely a low gradient gives a narrow peak. I have some Powerpoint slides on UV-spectra that I put together a few years ago explaining the concept . Please let me know if you want a copy of them.

Regards,
David Gallagher
CACheResearch.com

At 05:16 AM 4/16/2008, Jerome Kieffer Jerome.Kieffer{=3D}terre-adelie.org wrote:

Dear CCLers,

I am trying to reproduce experimental UV-spectra of organic molecules :

After the conversion wavelength (nm) -> energy (cm-1) of the experimental spectrum, I deconvoluted it by a sum of gaussian functions (using FitYK). It fits well.

Transitions I obtained using TDDFT are pretty good compared with the center of the gaussian deconvolution, but the FWHM of the experimental spectrum's gaussian varies from 2000 to 8000 cm-1.

So my question is: is it possible to calculate the broadening of an absorption band ? some software like gausssum suggest a FWMH of arround 3000cm-1
Thank you for your help

Regards

J=E9r=F4me Kieffer
--=====================_7369656==.ALT-- From owner-chemistry@ccl.net Thu Apr 17 13:26:01 2008 From: "Sergio Emanuel Galembeck segalemb_+_usp.br" To: CCL Subject: CCL:G: DFT for stacking Message-Id: <-36777-080417114424-28628-0ir6vDILqiRVLmIOBThXlA*server.ccl.net> X-Original-From: Sergio Emanuel Galembeck Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Thu, 17 Apr 2008 11:44:11 -0300 MIME-Version: 1.0 Sent to CCL by: Sergio Emanuel Galembeck [segalemb:-:usp.br] Dear Simon, You can use the metafunctionals M06-2X or M05-2X. Both are implemented in the latest release of Gaussian03 or in NWChem 5.1. You can also test B2PLYP-D, as it is found in ORCA. Regards, Sergio Galembeck Citando "qfu##kth.se" : > > Sent to CCL by: qfu~~kth.se > > Hi,Simon! > Maybr this paper could help. > Chemical Physics Letters, 419,333 (2006) > Regards! > Qiang Fu >> >> Sent to CCL by: "Simon Budzak" [budzak-,-fpv.umb.sk] >> Dear CLL users, >> >> I am trying to optimize some stacking complexes. Instead of MP2 and >> CCSD(T) >> methods I would like to use for bigger systems DFT. >> I know about vdW correction that it is implemented in ORCA (DFT-D) >> and MPWB1K in Gaussian. >> Are there any other functionals which should I use for correct descriptio= n >> of such complexes? >> >> Thanks for your help in advance >> >> Simon >> >> >> >> >> Simon Budzak >> Department of Chemistry >> Faculty of Natural Science >> Matej Bel University >> Banska Bystrica >> Slovakia> >> >> > > > > -=3D This is automatically added to each message by the mailing script =3D= -> > > From owner-chemistry@ccl.net Thu Apr 17 14:41:01 2008 From: "Aleksey Kuznetsov AlexKuznetsov2007[#]yandex.ru" To: CCL Subject: CCL:G: TURBOMOLE: issues with population analysis Message-Id: <-36778-080417143849-14355-D03+LAjvPQaYJCXCeiGvGA|server.ccl.net> X-Original-From: Aleksey Kuznetsov Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Thu, 17 Apr 2008 22:38:31 +0400 MIME-Version: 1.0 Sent to CCL by: Aleksey Kuznetsov [AlexKuznetsov2007:+:yandex.ru] Dear CCL Users, I'd like to ask you for help on the following problem: I did single-point calculations using Turbomole (V5-7-1) for Pd2 cluster on TiO2 surface modelled by Ti17O42H16 cluster. Pd2 cluster is located parallel to the surface and bound to O's, spin state is triplet. I use B3LYP-Gaussian method, with def-SV(P) basis set (ecp-10-mdf for Ti, ecp-2-sdf for O); scf options are as follows: $scfconv 4 $scfdamp start=3.000 step=0.050 min=0.050 $scforbitalshift closedshell=.5 What is very strange, that I got totally non-symmetric spin distribution in the output: 0.52e on one Pd atom and 0.38e on another Pd atom, although charges on both Pd's are the same. When I used BP86 method, everything was OK with spin distributions. Could anybody give me an advice, why the situation is like this? Thank you, With best regards, Aleksey Kuznetsov. ------------------------------------------- Dr. Aleksey Kuznetsov Cherry L. Emerson Center for Scientific Computation Emory University 1515 Dickey Drive Atlanta, GA 30322 USA Phone: (404)727-2381 Email: akuznets!=!euch4e.chem.emory.edu ------------------------------------------- From owner-chemistry@ccl.net Thu Apr 17 21:15:00 2008 From: "gnli gnli%dicp.ac.cn" To: CCL Subject: CCL:G: spin multiplicity Message-Id: <-36779-080417211417-27285-rwbWIatBll1nH9WbQnS8bA~~server.ccl.net> X-Original-From: "gnli" Date: Fri, 18 Apr 2008 09:13:17 +0800 Sent to CCL by: "gnli" [gnli+/-dicp.ac.cn] Dear Lewars, I think sahar's question is: if the electronic number of the systerm is even, Then the value it devided by 2 is an integer, likely the electron all in pair. but how can we judge there aren't two unpaired electron. should the multiplicity be M=0 or M=3 ? best wishes Guanna Li gnli|-|dicp.ac.cn -----Original Message----- > From: owner-chemistry|-|ccl.net [mailto:owner-chemistry|-|ccl.net] Sent: Thursday, April 17, 2008 6:25 AM To: Li, Guanna Subject: CCL:G: spin multiplicity Sent to CCL by: errol lewars [elewars^-^trentu.ca] 2008 April 23 The multiplicity is M = 2S +1 where S = algebraic sum of the spins. For a closed-shell molecule,S = 0 (e.g. 1/2 +(-1/2) + 1/2 + (-1/2) ... = 0), so M = 0 + 1 = 1, a singlet For a monoradical, there is one unpaired electron and S = 1/2, so M = 2(1/2) + 1 = 1 + 1 = 2, a doublet For a species with two unpaired electrons of like spin, e. g. the usual kind of diradical, S = 1/2 + 1/2 = 1, and M = 2(1) +1 = 3, a triplet. E. Lewars === Sahar Shamseldden ABDALLA sahar_shams20^hotmail.com wrote: >Sent to CCL by: "Sahar Shamseldden ABDALLA" [sahar_shams20(0)hotmail.com] >Iam doing Mo calculations on some organic molecules using GaussiaN AND I WOULD BE GRATEFUL TO ANYONE CAN HELP ME IN CALCULAtion the spin multiplicity. My method to do that is simply account the total number of electron in the all contributed atoms and devided by two. >thank you in advance >SAHAR >sahar_shams20_+_hotmail.comhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt-- No virus found in this incoming message. 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