From owner-chemistry@ccl.net Thu Dec 12 04:52:00 2013 From: "mahnaz gh mahnaz271163###yahoo.com" To: CCL Subject: CCL: J constant in NMR Message-Id: <-49436-131212045039-32060-1WXzuEHwpVgz7gJB9mdNAQ##server.ccl.net> X-Original-From: "mahnaz gh" Date: Thu, 12 Dec 2013 04:50:38 -0500 Sent to CCL by: "mahnaz gh" [mahnaz271163 _ yahoo.com] Hi there I wanna see the spin-spin coupling in the NMR of CH3-CH2Cl. The route section which I selected is as follow:"# nmr=(giao,spinspin,mixed) b3lyp/6-311++g(d,p) geom=connectivity". How can I see the spin-spin coupling and splitting in the output file? Regards From owner-chemistry@ccl.net Thu Dec 12 09:05:00 2013 From: "=?ISO-8859-1?Q?R=F3bert_Kiss?= rkiss^-^mcule.com" To: CCL Subject: CCL: Over 10,000 1-Click Dockings! Message-Id: <-49437-131212040745-29924-BxQAvrCtnCelP3D5MwcwEw:-:server.ccl.net> X-Original-From: =?ISO-8859-1?Q?R=F3bert_Kiss?= Content-Type: multipart/alternative; boundary=001a11c2fafe6b27cb04ed52ad95 Date: Thu, 12 Dec 2013 10:07:39 +0100 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?R=F3bert_Kiss?= [rkiss**mcule.com] --001a11c2fafe6b27cb04ed52ad95 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable 1-Click Docking (the simplest online docking solution) was released 1 year ago. We have just reached 10,000 1-Click Dockings and we would like to thank you for this amazing interest! One major part of our latest release is the introduction of 1-Click Docking history that will store your docking results and queries. To see more details on the Mcule release, please check our blog: http://blog.mcule.com/2013/12/new-features-and-new-pricing.html You can try 1-Click Docking here for free: https://mcule.com/apps/1-click-docking/ Have a nice docking! Robert Kiss CSO mcule.com Email: rkiss!=!mcule.com =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 *INSTANT QUOTE has been publicly released!* You can freely access the new generation of screening compound sourcing until 31/03/2014. Get started with a quick compound search on Mcule! For more information please check our brochureand quick user guide . On Tue, Dec 18, 2012 at 10:31 AM, R=F3bert Kiss rkiss^mcule.com < owner-chemistry!=!ccl.net> wrote: > Molecular docking has never been easier! > > Mcule.com , the online drug discovery platform, is > pleased to announce the release of the easiest molecular docking solution > online: 1-Click Docking > . > > Draw a ligand, select a target, click on Dock and start browsing the > results! > > Try 1-Click Docking now! It is FREE: > https://mcule.com/apps/1-click-docking/ > > Have a nice docking! > > Robert Kiss > CSO, mcule.com > rkiss_._mcule.com > > --- > > About mcule.com: > > DO EARLY PHASE DRUG DISCOVERY LIGHTENING FAST! > > Mcule.com is the online drug discovery platform. It offers a unique > solution for pharma and biotech companies by providing molecular modellin= g > tools and the highest quality purchasable compound database. Mcule.com is= a > market leader of online hit identification and lead optimization services= . > --001a11c2fafe6b27cb04ed52ad95 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
=A0

1-Click Docking= (the simplest online docking solution) was released 1 year ago. We have ju= st reached 10,000 1-Click Dockings and we would like to thank you for this = amazing interest!


One major= part of our latest release is the introduction of 1-Click Docking history = that will store your docking results and queries. To see more details on th= e Mcule release, please check our blog: http://blog.mcule.com/2013/12/new-features-and-new-pricing.html


You can t= ry 1-Click Docking here for free: https://mcule.com/apps/1-cl= ick-docking/


Have a ni= ce docking!

=

Robert Kiss
CSO
mcu= le.com
Email:=A0rkis= s!=!mcule.com

=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

INSTANT QUOTE has bee= n publicly released!

=

You can freely access the new generation of screening co= mpound sourcing until 31/03/2014.

Get started with a quick compound search on Mc= ule!

=

= For more information please check our <= a href=3D"http://mcule.s3.amazonaws.com/Mcule_Compound_Sourcing.pdf" target= =3D"_blank">brochure and quick user = guide.



= On Tue, Dec 18, 2012 at 10:31 AM, R=F3bert Kiss rkiss^mcule.com <owner-chemistry!=!ccl.net> wrote:=
Molecular docking has never been easier!

Mcule.com, the online drug d= iscovery platform, is pleased to announce the release of the easiest molecu= lar docking solution online: 1-Click Docking.

Draw a ligand, select a target, click on Dock and start browsing the re= sults!

Try 1-Click Docking now! It is FREE: https://mcule.com/apps/1-c= lick-docking/

Have a nice docking!

Robert Kiss
CSO, mcule.com
rkiss_._mcule.com

---

About mcule.com:

DO EARLY PHASE DRUG DISCOVERY LIGHTENING FAST!

Mcule.com is the onli= ne drug discovery platform. It offers a unique solution for pharma and biot= ech companies by providing molecular modelling tools and the highest qualit= y purchasable compound database. Mcule.com is a market leader of online hit= identification and lead optimization services.



--001a11c2fafe6b27cb04ed52ad95-- From owner-chemistry@ccl.net Thu Dec 12 09:40:00 2013 From: "Horkel Ernst ernst.horkel..tuwien.ac.at" To: CCL Subject: CCL:G: AW: CCL:G: Share of experience, software and hardware Message-Id: <-49438-131212040943-30014-IswKAodyLVcrj0lj7gdZkg_._server.ccl.net> X-Original-From: Horkel Ernst Content-Language: de-DE Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Thu, 12 Dec 2013 09:09:31 +0000 MIME-Version: 1.0 Sent to CCL by: Horkel Ernst [ernst.horkel-$-tuwien.ac.at] Hi all, just a few thoughts... As for the "workstation approach" I would comment that I wouldn't like to work on a computer interactively when calculations are running. If you use the machine for the task it was bought for (computations), the work load should be 100%, and this 24/7 in the best case. There should be no space for other applications. Of course, if you buy e.g. 8 core machines, you could run the calculations on let's say 6 cores, leaving the other 2 reserved for other user application; but this is (IMHO) waste of resources (25%...). As for the HPC approach: if you have some knowledge of Linux, installation and administration should be not a big problem. However I would not recommend to install the cluster from scratch but rather strongly recommend a "out of the box solution". There are a few freely available packages, just search the INET. For myself I am maintaining two small clusters (one with 32 Cores and GBit Ethernet, the other one 30 Cores and Infiniband network). Both clusters are powered by "Rocks Cluster", which is such an "out of the box solution". You can find it here: http://www.rocksclusters.org/wordpress/ It is easy to install and brings you a lot of features useful for HPC applications, e.g. ready to use SGE job submission system, ganglia cluster monitor a.s.o. It is well documented and has lots of tutorials... You ca give it a try to make yourself a picture which may help you with your decision. All you need are two computers (these can be standard PCs!), one having 2 Ethernet ports, a network connection between the computers and an internet connection. With this configuration you can build a ready to run "mini cluster" for testing purposes in approximately 2 hours (I'm not joking :-)). Hope this helps a bit, regards, Ernst _______________________________________________ Senior Lecturer Dipl.-Ing. Dr.techn. Ernst Horkel Institute of Applied Synthetic Chemistry, Vienna University of Technology          Tel.: +43-1-58801-163609 Getreidemarkt 9/163OC,                         +43-664-60588-7122 A-1060 Vienna, Austria                   Fax:  +43-1-58801-15499 email: ernst.horkel__tuwien.ac.at -----Ursprüngliche Nachricht----- Von: owner-chemistry+ehorkel==ioc.tuwien.ac.at__ccl.net [mailto:owner-chemistry+ehorkel==ioc.tuwien.ac.at__ccl.net] Im Auftrag von Mahmoud A. A. Ibrahim m.ibrahim[A]compchem.net Gesendet: Sonntag, 8. Dezember 2013 20:56 An: Horkel, Ernst Betreff: CCL:G: Share of experience, software and hardware Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim^compchem.net] Dear Colleagues We ask you kindly to share your experience with us. Nowadays, we are establishing a new computational chemistry lab and aiming to purchase some hardware. The budget is not high. It is around 40,000$. We have two strategies: 1- Purchase good workstations with the available budget. The problem is that only one user will use the workstation, i.e. we need a workstation per each student. If there is any way to make many users to use the same workstation at the same time, please share your knowledge with us and let us know. 2- Purchase a small HPC which can be upgraded in the near future (just add more processors and storage disks). I prefer this strategy which makes us able to increase our facilities in the future very easily without getting red off the old ones. But, we don't have a professional technicians herein at the current time, and our colleagues say that it is not easy to manage a small HPC to handle your jobs. We need your experience and let us know if you were us which one you would purchase (workstations or small HPC). It would be nice from you if you let us know what all hardware and software you need to purchase starting from operating system upto the software responsible for handling the jobs and compilers. As well in case of purchase HPC/workstations, which company you would recommend. For your information, we are aiming to run Gaussian calculations and AMBER simulations at the current time. Finally, we thank you deeply in advance for your support. Sincerely; M. Ibrahim P.S. we read many posts on CCL regarding the hardware but because of the fast growing up of technology we are afraid we missed something around. We do apologize for any inconvenience caused. -- Mahmoud A. A. Ibrahim Editor, Journal of Organic and Biomolecular Simulations (JOBS), Science Publications Group Leader, CompChem Lab, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt. Email: m.ibrahim()compchem.net m.ibrahim()mu.edu.eg Website: www.compchem.nethttp://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 Dec 12 10:15:00 2013 From: "Jens Spanget-Larsen spanget%%ruc.dk" To: CCL Subject: CCL: SV: TDDFT (CAM-B3LYP) oscillator strength too high Message-Id: <-49439-131212062108-11880-4kBjG/p0FA1nNy/TX2mVSw]-[server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_A94E15A372E6194CA8719D62642F674463C57D7EMBX3adrucdk_" Date: Thu, 12 Dec 2013 11:20:53 +0000 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget||ruc.dk] --_000_A94E15A372E6194CA8719D62642F674463C57D7EMBX3adrucdk_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Dear Micaela and others! The f-sum rule may be stated as follows: The sum of all oscillator strengths, f(0,n), from a state |0> to all other = states |n> obeys the sum rule SUMMA(n) f(0,n) =3D N -- > f(0,n) =3D N -- n#0 where N is the total number of electrons in the system (also called the Tho= mas-Reiche-Kuhn sum rule). This formulation is taken from Poul Joergensen & Jens Oddershede: "Problems= in quantum chemistry", Addison-Wesley, Massachusetts, USA, 1983. Hence, th= e f-value for an electronic transition is not limited to magnitudes below o= r equal to unity, it may increase unity. As a matter of fact, it frequently= does. For example, the experimental oscillator strength for the first tran= sition in all-trans beta-carotene is equal to f =3D 2.7. This is the value = obtained by integration over the absorption band in hexane with maximum at = 22200 cm-1 and eps =3D 139400 (http://omlc.ogi.edu/spectra/PhotochemCAD), y= ielding f =3D 4.32E-9 * INT[eps(nu)dnu] =3D 2.73. For the extremely strong = band with maximum at 44800 cm-1 and eps =3D 1.1E6, integration yields f > 7= . 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---ruc.dk DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget ------------------------------------------------------ > From: owner-chemistry+spanget=3D=3Druc.dk---ccl.net [mailto:owner-chemistry+s= panget=3D=3Druc.dk---ccl.net] On Behalf Of Hao-Bo Guo guohaobo()gmail.com Sent: 11. december 2013 19:03 To: Jens Spanget-Larsen Subject: CCL: SV: TDDFT (CAM-B3LYP) oscillator strength too high "the sum of the oscillator strengths from one sub-state to all other states= is equal to the total number of electrons N" My understanding is the sum of oscillator strengths equals to the number of= electron(s) excited, which is 1, for single electron excitation calculatio= ns w/ TDDFT. Hao-Bo On Wed, Dec 11, 2013 at 10:03 AM, Jens Spanget-Larsen spanget]=3D[ruc.dk > = wrote: Dear Micaela, According to "IUPAC Glossary of terms used in photochemistry, 3rd Edition, = 2005", the oscillator strength f is defined as: f =3D (8*pi^2*m*c*nu)/(3*e^2*h) G * M^2 where m is the mass of the electron, c is the velocity of light, nu is the = wavenumber, e is the elementary charge, and h is the Planck constant. G is = the degeneracy of the final state, and M is the transition moment vector. F= ormally, there is no upper limit to nu and the length of M, and there is th= us no reason why the magnitude of f should not increase unity (however, acc= ording to the Thomas-Reiche-Kuhn sum rule, the sum of the oscillator streng= ths from one sub-state to all other states is equal to the total number of = electrons N). Yors, Jens >--< P.S. Experimentally, f is determined by integration over the entire absorpt= ion band-width of the molar decadic absorption coefficient eps(nu), f =3D I= NT[eps(nu)dnu]. ------------------------------------------------------ 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#,#ruc.dk#,#ruc.dk> DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget ------------------------------------------------------ > From: owner-chemistry+spanget=3D=3Druc.dk#,#ccl.net [mailto:owner-chemistry+spanget=3D=3D= ruc.dk#,#ccl.net] On Behalf Of Micaela Matta micae= la.matta2+/-unibo.it Sent: 11. december 2013 09:29 To: Jens Spanget-Larsen Subject: CCL: SV: TDDFT (CAM-B3LYP) oscillator strength too high Dear Jens, I thught it to be unreasonable because oscillator strength must be less or = equal than one, and this had never happened to me before. Thank you very much to all of you! Micaela 2013/12/11 Somananda Sanyal somananda.sanyal]|[gmail.com<= http://gmail.com> >> Dear Micaela, The oscillator strength you are getting using CAM-B3LYp, or for that ma= tter many other functionals that I too have checked with, such f>1 results = come. As far as I know, it is because of the fact that the oscillator strengths a= re not normalized, so that is why they come as greater than 1 value. Thanks and regards, Somanand Sanyal ***************** Regards, Somananda Sanyal. Theoretical Sciences Unit, JNCASR, Bangalore. On Wed, Dec 11, 2013 at 4:23 AM, Jens Spanget-Larsen spanget,+,ruc.dk ],[ccl.net>> wrote: Sent to CCL by: Jens Spanget-Larsen [spanget[]ruc.dk] Dear Micaela, why do you think that an oscillator strength f =3D 2.7 is unphysical? This = is certainly a large value, but it is not necessarily unreasonable. With TD= -PBE1PBE/6-31+G*, we obtained f =3D 2.2 for the first optically allowed el= ectronic transition in the D2d conformation of diphenyldiacetylene, see Thu= lstrup et al., PCCP 13, 16168-16174 (2011). 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{=3D}ruc.dk= DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget ------------------------------------------------------ ________________________________________ Fra: owner-chemistry+spanget=3D=3Druc.dk{=3D}= ccl.net [owner-chemistry+spanget=3D=3Druc.d= k{=3D}ccl.net= ] på vegne af micaela matta micaela.matta2 .. unibo.it [owner-chemistry{=3D}ccl.net] Sendt: 10. december 2013 17:05 Til: Jens Spanget-Larsen Emne: CCL: TDDFT (CAM-B3LYP) oscillator strength too high Sent to CCL by: "micaela matta" [micaela.matta2 .. unibo.it] Dear CCL suscribers, I am running TD-DFT calculations on an organic molecule at level CAM-BLYP/6= - 311G*. The first excited state has the correct energy compared to experimen= tal results, but I obtained an unphysical f=3D2.7206!! How can I make sense of = this result? Thanks Micaelahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/ch= emistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt -=3D This is automatically added to each message by the mailing script =3D- E-mail to subscribers: CHEMISTRY],[ccl.net],[ccl.net> or use:E-mail to administrato= rs: CHEMISTRY-REQUEST],[ccl.net],[ccl.net> or usehttp://www.ccl.net= /chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_A94E15A372E= 6194CA8719D62642F674463C57C16MBX3adrucdk_ Content-Type: text/html; charset"us-ascii" Content-Transfer-Encoding: quoted-printable

 

Dear Micaela,

 

According to “IUPAC Glo= ssary of terms used in photochemistry, 3rd Edition, 2005”, the oscill= ator strength f is defined as:

 

f =3D (8*pi^2*m*c*nu)/(3*e^2*h) G * M^2

 

where m is the mass of the el= ectron, c is the velocity of light, nu is the wavenumber, e is the elementa= ry charge, and h is the Planck constant. G is the degeneracy of the final state, and M is the transition moment vector. Form= ally, there is no upper limit to nu and the length of M, and there is thus = no reason why the magnitude of f should not increase unity (however, accord= ing to the Thomas-Reiche-Kuhn sum rule, the sum of the oscillator strengths from one sub-state to all other = states is equal to the total number of electrons N).

 

Yors, Jens >--<

 

P.S. Experimentally, f is det= ermined by integration over the entire absorption band-width of the molar d= ecadic absorption coefficient eps(nu), f =3D INT[eps(nu)dnu].

 

  ---------------------------------------------= ---------

  JENS SPANGET-LARSEN&nb= sp;        Office:   &nbs= p;  +45 4674 2710

  Dept. of Science (18.1= )     Fax:       &nb= sp; +45 4674 3011

  Roskilde University&nb= sp;        Mobile:   &nbs= p;  +45 2320 6246

  P.O.Box 260  = ;            &n= bsp;  E-Mail:     #,#ruc.dk">spanget#= ,#ruc.dk

  DK-4000 Roskilde, Denmark   http://www.ruc.dk/~spanget<= /o:p>

  ---------------------------------------------= ---------

 <= /p>

From: owner-chemistry+spanget=3D=3Druc.dk#,#ccl.net [mailto:owner-chemistry&#4= 3;spanget=3D=3Druc.dk#,#ccl.net] On Behalf Of Micaela Matta micaela.matta2+/-unibo.it
Sent: 11. december 2013 09:29
To: Jens Spanget-Larsen
Subject: CCL: SV: TDDFT (CAM-B3LYP) oscillator strength too high

 

Dear Jens,

I thught it to be unreasonable because oscillator st= rength must be less or equal than one, and this had never happened to me be= fore.

Thank you very much to all of you!

Micaela

 

2013/12/11 Somananda Sanyal somananda.sanyal]|[gmail.com <" target=3D"_bl= ank">owner-chemistry..ccl.net>

Dear Micaela,

    The oscillator strength you are gettin= g using CAM-B3LYp, or for that matter many other functionals that I too hav= e checked with, such f>1 results come.

As far as I know, it is because of the fact that the= oscillator strengths are not normalized, so that is why they come as great= er than 1 value.

 

Thanks and regards,

Somanand Sanyal


 

 

 

 

 

 

 

 

*****************

Regards,

Somananda Sanyal.
Theoretical Sciences Unit,
JNCASR, Bangalore.

 

On Wed, Dec 11, 2013 at 4:23 AM, Jens Spanget-Larsen= spanget,+,ruc.dk <],[c= cl.net" target=3D"_blank">owner-chemistry],[ccl.net> wrote:


Sent to CCL by: Jens Spanget-Larsen [spanget[]ruc.dk]

Dear Micaela,
why do you think that an oscillator strength f =3D 2.7 is unphysical? This = is certainly a large value, but it is not necessarily unreasonable. With TD= -PBE1PBE/6-31+G*, we obtained f =3D 2.2  for the first optically a= llowed electronic transition in the D2d conformation of diphenyldiacetylene, see Thulstrup et al., PCCP 13, 16168-16174 (2011).=
Jens >--<

  ------------------------------------------------------
  JENS SPANGET-LARSEN         Office:    = ;  +45 4674 = 2710
  Dept. of Science (18.1)     Fax:       &nbs= p; +45 4674 3011
  Roskilde University         Mobile:    = ;  +45 2320 = 6246
  P.O.Box 260                 = E-Mail:     spanget{=3D}ruc.dk
  DK-4000 Roskilde, Denmark   http://www.ruc.dk/~spanget
  ------------------------------------------------------

________________________________________
Fra: owner-chemistry+spanget=3D=3Druc.dk{=3D}ccl.net [owner-chemistry+spanget=3D=3Druc.dk{=3D}ccl.net] p&#229; vegne af micaela matta micaela.matta2 .. unibo.it [owner-chemistry{=3D}ccl.net]
Sendt: 10. december 2013 17:05
Til: Jens Spanget-Larsen
Emne: CCL: TDDFT (CAM-B3LYP) oscillator strength too high

Sent to CCL by: "micaela  matta" [micaela.matta2 .. unibo.it]
Dear CCL suscribers,

I am running TD-DFT calculations on an organic molecule at level CAM-BLYP/6= -
311G*. The first excited state has the correct energy compared to experimen= tal
results, but I obtained an unphysical f=3D2.7206!! How can I make sense of = this
result?
Thanks

Micaelahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/c= hemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt


-=3D This is automatically added to each message by the mailing script =3D-=

E-mail to subscribers: ],[ccl.net" target=3D"_blank"> CHEMISTRY],[ccl.net or use:
      http://www.ccl.net/cgi-bin/ccl/send_ccl_message=

E-mail to administrators: ],[ccl.net" target=3D"_blank"> CHEMISTRY-REQUEST],[ccl.net or use

 

 

-- Hao-Bo Guo BCMB Department University of Tennessee Knoxville Plant Systems Biology Group Oak Ridge National Laboratory 865-803-4432; guoh1!=3Drnl.gov --_000_A94E15A372E6194CA8719D62642F674463C57D7EMBX3adrucdk_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

 

Dear Micaela and others!=

The f-sum rule may be stated = as follows:

 

The sum of all oscillator str= engths, f(0,n), from a state |0> to all other states |n> obeys the su= m rule SUMMA(n) f(0,n) =3D N

 

--

>  f(0,n) =3D N<= /o:p>

--

n#0

 

where N is the total number o= f electrons in the system (also called the Thomas-Reiche-Kuhn sum rule).

 

This formulation is taken fro= m Poul Joergensen & Jens Oddershede: "Problems in quantum chemistr= y", Addison-Wesley, Massachusetts, USA, 1983. Hence, the f-value for an electronic transition is not limited to magnitudes below or= equal to unity, it may increase unity. As a matter of fact, it frequently = does. For example, the experimental oscillator strength for the first trans= ition in all-trans beta-carotene is equal to f =3D 2.7. This is the value obtained by integration over the = absorption band in hexane with maximum at 22200 cm-1 and eps =3D 139400 (ht= tp://omlc.ogi.edu/spectra/PhotochemCAD), yielding f =3D 4.32E-9 * INT[eps(n= u)dnu] =3D 2.73. For the extremely strong band with maximum at 44800 cm-1 and eps =3D 1.1E6, integration yields f &g= t; 7.

 

Yours, Jens >--<

 

 

  ----------------------= --------------------------------

  JENS SPANGET-LARSEN&nb= sp;        Office:   &nbs= p;  +45 4674 2710

  Dept. of Science (18.1= )     Fax:       &nb= sp; +45 4674 3011

  Roskilde University&nb= sp;        Mobile:   &nbs= p;  +45 2320 6246

  P.O.Box 260  = ;            &n= bsp;  E-Mail:     spanget---ruc.dk

  DK-4000 Roskilde, Denmark   http://www.ruc.dk/~spanget<= /o:p>

  ---------------------------------------------= ---------

 <= /p>

From: owner-chemistry+spanget=3D=3Druc.dk---ccl.net [mail= to:owner-chemistry+spanget=3D=3Druc.dk---ccl.net] On Behalf Of Hao-Bo Guo guohaobo()gmail.com
Sent: 11. december 2013 19:03
To: Jens Spanget-Larsen
Subject: CCL: SV: TDDFT (CAM-B3LYP) oscillator strength too high

 

"the sum of the oscillator strengths from one s= ub-state to all other states is equal to the total number of electrons N&qu= ot;

My understanding is t= he sum of oscillator strengths equals to the number of electron(s) excited,= which is 1, for single electron excitation calculations w/ TDDFT.

Hao-Bo

 

On Wed, Dec 11, 2013 at 10:03 AM, Jens Spanget-Larse= n spanget]=3D[ruc.dk <owner-chemistry!=3Dcl.net>= ; wrote:


Dear Micaela,

According to "IUPAC Glossary of terms used in photochemistry, 3rd Edit= ion, 2005", the oscillator strength f is defined as:

f =3D (8*pi^2*m*c*nu)/(3*e^2*h) G * M^2

where m is the mass of the electron, c is the velocity of light, nu is the = wavenumber, e is the elementary charge, and h is the Planck constant. G is = the degeneracy of the final state, and M is the transition moment vector. F= ormally, there is no upper limit to nu and the length of M, and there is thus no reason why the magnitude o= f f should not increase unity (however, according to the Thomas-Reiche-Kuhn= sum rule, the sum of the oscillator strengths from one sub-state to all ot= her states is equal to the total number of electrons N).

Yors, Jens >--<

P.S. Experimentally, f is determined by integration over the entire absorpt= ion band-width of the molar decadic absorption coefficient eps(nu), f =3D I= NT[eps(nu)dnu].

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

> From: owner-chemistry+spanget=3D=3Druc.dk#,#ccl.net [mailto:owner-chemistry+spanget=3D=3Druc.dk#,#ccl.net] On Behalf Of Micaela Matta micaela.matta2+/-unibo.it
Sent: 11. december 2013 09:29
To: Jens Spanget-Larsen
Subject: CCL: SV: TDDFT (CAM-B3LYP) oscillator strength too high

Dear Jens,
I thught it to be unreasonable because oscillator strength must be less or = equal than one, and this had never happened to me before.
Thank you very much to all of you!
Micaela

2013/12/11 Somananda Sanyal somananda.sanyal]|[gmail.com<http://gmail.com> <owner-chemistry..ccl.net<mailto:owner-chemistry..ccl.net>>
Dear Micaela,
    The oscillator strength you are getting using CAM-B3LYp, or f= or that matter many other functionals that I too have checked with, such f&= gt;1 results come.
As far as I know, it is because of the fact that the oscillator strengths a= re not normalized, so that is why they come as greater than 1 value.

Thanks and regards,
Somanand Sanyal









*****************
Regards,
Somananda Sanyal.
Theoretical Sciences Unit,
JNCASR, Bangalore.

On Wed, Dec 11, 2013 at 4:23 AM, Jens Spanget-Larsen spanget,+,ruc.dk<http://ruc.dk> <owner-chemistry],[ccl.net<mailto:owner-chemistry],[ccl.net>> wrote:

Sent to CCL by: Jens Spanget-Larsen [spanget[]ruc.dk<ht= tp://ruc.dk>]

Dear Micaela,
why do you think that an oscillator strength f =3D 2.7 is unphysical? This = is certainly a large value, but it is not necessarily unreasonable. With TD= -PBE1PBE/6-31+G*, we obtained f =3D 2.2  for the first optically a= llowed electronic transition in the D2d conformation of diphenyldiacetylene, see Thulstrup et al., PCCP 13, 16168-16174 (2011).=
Jens >--<

  ------------------------------------------------------
  JENS SPANGET-LARSEN         Office:    = ;  +45 4674 2710<tel:%2B45%= 204674%202710>
  Dept. of Science (18.1)     Fax:       &nbs= p; +45 4674 3011<tel:%2B45%20467= 4%203011>
  Roskilde University         Mobile:    = ;  +45 2320 6246<tel:%2B45%= 202320%206246>
  P.O.Box 260                 = E-Mail:     spanget{=3D}ruc.dk<http://ruc.dk<= /a>>
  DK-4000 Roskilde, Denmark   http://www.ruc.dk/~spanget
  ------------------------------------------------------

________________________________________
Fra: owner-chemistry+spanget=3D=3Druc.dk<http://ruc= .dk>{=3D}ccl.net<= ;http://ccl.net> [owner= -chemistry+spanget=3D=3Druc= .dk<http://ruc.dk>= ;{=3D}ccl.net<http://ccl.net>] p&#229; vegne af micaela matta micaela.matta2 .. unibo.it<http://unibo.= it> [owner-chemistry{=3D}ccl.net<http://ccl.ne= t>]
Sendt: 10. december 2013 17:05
Til: Jens Spanget-Larsen
Emne: CCL: TDDFT (CAM-B3LYP) oscillator strength too high

Sent to CCL by: "micaela  matta" [micaela.matta2 .. unibo.it<http://unibo.= it>]
Dear CCL suscribers,

I am running TD-DFT calculations on an organic molecule at level CAM-BLYP/6= -
311G*. The first excited state has the correct energy compared to experimen= tal
results, but I obtained an unphysical f=3D2.7206!! How can I make sense of = this
result?
Thanks

Micaelahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/c= hemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt<http://www.= ccl.net/cgi-bin/ccl/send_ccl_messagehttp:/www.ccl.net/chemistry/sub_unsub.s= htmlhttp:/www.ccl.net/spammers.txt>


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<div class=3D"WordSection1">
<p class=3D"MsoNormal"><span lang=3D"EN-US" st= yle=3D"font-size:10.0pt;font-family:&quot;Courier New&quot;;co= lor:#1F497D"><o:p>&nbsp;</o:p></span></p&g= t;
<p class=3D"MsoNormal"><span lang=3D"EN-US" st= yle=3D"font-size:10.0pt;font-family:&quot;Courier New&quot;;co= lor:#1F497D">Dear Micaela,<o:p></o:p></span></= p>
<p class=3D"MsoNormal"><span lang=3D"EN-US" st= yle=3D"font-size:10.0pt;font-family:&quot;Courier New&quot;;co= lor:#1F497D"><o:p>&nbsp;</o:p></span></p&g= t;
<p class=3D"MsoNormal"><span lang=3D"EN-US" st= yle=3D"font-size:10.0pt;font-family:&quot;Courier New&quot;;co= lor:#1F497D">According to &#8220;IUPAC Glossary of terms used i= n photochemistry, 3rd Edition, 2005&#8221;, the oscillator strength f i= s defined as:<o:p></o:p></span></p>
<p class=3D"MsoNormal"><span lang=3D"EN-US" st= yle=3D"font-size:10.0pt;font-family:&quot;Courier New&quot;;co= lor:#1F497D"><o:p>&nbsp;</o:p></span></p&g= t;
<p class=3D"MsoNormal"><span style=3D"font-size:10.= 0pt;font-family:&quot;Courier New&quot;;color:#1F497D">f = =3D (8*pi^2*m*c*nu)/(3*e^2*h) G * M^2
<o:p></o:p></span></p>
<p class=3D"MsoNormal"><span style=3D"font-size:10.= 0pt;font-family:&quot;Courier New&quot;;color:#1F497D"><= o:p>&nbsp;</o:p></span></p>
<p class=3D"MsoNormal"><span lang=3D"EN-US" st= yle=3D"font-size:10.0pt;font-family:&quot;Courier New&quot;;co= lor:#1F497D">where m is the mass of the electron, c is the velocity= of light, nu is the wavenumber, e is the elementary charge, and h is the P= lanck constant. G is the
 degeneracy of the final state, and M is the transition moment vector.= Formally, there is no upper limit to nu and the length of M, and there is = thus no reason why the magnitude of f should not increase unity (however, a= ccording to the Thomas-Reiche-Kuhn sum
 rule, the sum of the oscillator strengths from one sub-state to all o= ther states is equal to the total number of electrons N).<o:p></o:= p></span></p>
<p class=3D"MsoNormal"><span lang=3D"EN-US" st= yle=3D"font-size:10.0pt;font-family:&quot;Courier New&quot;;co= lor:#1F497D"><o:p>&nbsp;</o:p></span></p&g= t;
<p class=3D"MsoNormal"><span lang=3D"EN-US" st= yle=3D"font-size:10.0pt;font-family:&quot;Courier New&quot;;co= lor:#1F497D">Yors, Jens &gt;--&lt;<o:p></o:p>&l= t;/span></p>
<p class=3D"MsoNormal"><span lang=3D"EN-US" st= yle=3D"font-size:10.0pt;font-family:&quot;Courier New&quot;;co= lor:#1F497D"><o:p>&nbsp;</o:p></span></p&g= t;
<p class=3D"MsoNormal"><span lang=3D"EN-US" st= yle=3D"font-size:10.0pt;font-family:&quot;Courier New&quot;;co= lor:#1F497D">P.S. Experimentally, f is determined by integration ov= er the entire absorption band-width of the molar decadic absorption coeffic= ient eps(nu), f =3D INT[eps(nu)dnu].<o:p></o:p></span></p>
<p class=3D"MsoNormal"><span lang=3D"EN-US" st= yle=3D"font-size:10.0pt;font-family:&quot;Courier New&quot;;co= lor:#1F497D"><o:p>&nbsp;</o:p></span></p&g= t;
<p class=3D"MsoNormal"><span lang=3D"EN-US" st= yle=3D"font-size:10.0pt;font-family:&quot;Courier New&quot;;co= lor:#1F497D">&nbsp;
</span><span lang=3D"EN-GB" style=3D"font-size:10.0= pt;font-family:&quot;Courier New&quot;;color:#1F497D">-----= -------------------------------------------------<o:p></o:p><= ;/span></p>
<p class=3D"MsoNormal"><span lang=3D"EN-GB" st= yle=3D"font-size:10.0pt;font-family:&quot;Courier New&quot;;co= lor:#1F497D">&nbsp; JENS SPANGET-LARSEN&nbsp;&nbsp;&= ;nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Office:&nbsp;&= amp;nbsp;&nbsp;&nbsp;&nbsp; &#43;45 4674 2710<o:p><= ;/o:p></span></p>
<p class=3D"MsoNormal"><span lang=3D"EN-GB" st= yle=3D"font-size:10.0pt;font-family:&quot;Courier New&quot;;co= lor:#1F497D">&nbsp; Dept. of Science (18.1)&nbsp;&nbsp;= &nbsp;&nbsp; Fax:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;= &nbsp;&nbsp;&nbsp; &#43;45 4674 3011<o:p></o:p>= </span></p>
<p class=3D"MsoNormal"><span lang=3D"EN-GB" st= yle=3D"font-size:10.0pt;font-family:&quot;Courier New&quot;;co= lor:#1F497D">&nbsp; Roskilde University&nbsp;&nbsp;&= ;nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Mobile:&nbsp;&= amp;nbsp;&nbsp;&nbsp;&nbsp; &#43;45 2320 6246<o:p><= ;/o:p></span></p>
<p class=3D"MsoNormal"><span lang=3D"EN-GB" st= yle=3D"font-size:10.0pt;font-family:&quot;Courier New&quot;;co= lor:#1F497D">&nbsp; P.O.Box 260&nbsp;&nbsp;&nbsp;&a= mp;nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb= sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; E-Mail:&nbsp;&= ;nbsp;&nbsp;&nbsp;
<a href=3D"mailto:spanget#,#ruc.dk">spanget#,#ruc.dk</a><o:p></o:= p></span></p>
<p class=3D"MsoNormal"><span lang=3D"EN-GB" st= yle=3D"font-size:10.0pt;font-family:&quot;Courier New&quot;;co= lor:#1F497D">&nbsp;
</span><span style=3D"font-size:10.0pt;font-family:&quot;= Courier New&quot;;color:#1F497D">DK-4000 Roskilde, Denmark&= nbsp;&nbsp;
<a href=3D"http://www.ruc.dk/~spanget">http://www.ruc.dk/~spanget</a><o:p>&= lt;/o:p></span></p>
<p class=3D"MsoNormal"><span style=3D"font-size:10.= 0pt;font-family:&quot;Courier New&quot;;color:#1F497D">&= ;nbsp;
</span><span lang=3D"EN-GB" style=3D"font-size:10.0= pt;font-family:&quot;Courier New&quot;;color:#1F497D">-----= -------------------------------------------------<o:p></o:p><= ;/span></p>
<p class=3D"MsoNormal"><span style=3D"font-size:11.= 0pt;font-family:&quot;Calibri&quot;,&quot;sans-serif&quot;;= color:#1F497D"><o:p>&nbsp;</o:p></span></p= >
<p class=3D"MsoNormal"><b><span lang=3D"EN-US= " style=3D"font-size:10.0pt;font-family:&quot;Tahoma&quot= ;,&quot;sans-serif&quot;">From:</span></b><s= pan lang=3D"EN-US" style=3D"font-size:10.0pt;font-family:&am= p;quot;Tahoma&quot;,&quot;sans-serif&quot;"> owner-chem= istry&#43;spanget=3D=3Druc.dk#,#ccl.net [mailto:owner-chemistry&#43;= spanget=3D=3Druc.dk#,= #ccl.net]
<b>On Behalf Of </b>Micaela Matta micaela.matta2&#43;/-unibo.it<br>
<b>Sent:</b> 11. december 2013 09:29<br>
<b>To:</b> Jens Spanget-Larsen<br>
<b>Subject:</b> CCL: SV: TDDFT (CAM-B3LYP) oscillator strength = too high<o:p></o:p></span></p>
<p class=3D"MsoNormal"><o:p>&nbsp;</o:p><= ;/p>
<div>
<div>
<div>
<div>
<p class=3D"MsoNormal">Dear Jens,<o:p></o:p><= ;/p>
</div>
<p class=3D"MsoNormal">I thught it to be unreasonable becau= se oscillator strength must be less or equal than one, and this had never h= appened to me before.
<o:p></o:p></p>
</div>
<p class=3D"MsoNormal">Thank you very much to all of you!&l= t;o:p></o:p></p>
</div>
<p class=3D"MsoNormal">Micaela<o:p></o:p></p= >
<div>
<p class=3D"MsoNormal" style=3D"margin-bottom:12.0pt"= ;><o:p>&nbsp;</o:p></p>
<div>
<p class=3D"MsoNormal">2013/12/11 Somananda Sanyal somanand= a.sanyal]|[<a href=3D"http://gmail.com">gmail.com</a> &lt;<a href=3D"mailto:owner-chemistry..ccl.net" target=3D"_blank">owner-chemistry..ccl.net</a>&gt;<o:p></o:p><= /p>
<div>
<p class=3D"MsoNormal">Dear&nbsp;Micaela,<o:p><= ;/o:p></p>
<div>
<p class=3D"MsoNormal">&nbsp; &nbsp; The oscillator= strength you are getting using CAM-B3LYp, or for that matter many other fu= nctionals that I too have checked with, such f&gt;1 results come.<o:= p></o:p></p>
</div>
<div>
<p class=3D"MsoNormal">As far as I know, it is because of t= he fact that the oscillator strengths are not normalized, so that is why th= ey come as greater than 1 value.<o:p></o:p></p>
</div>
<div>
<p class=3D"MsoNormal"><o:p>&nbsp;</o:p><= ;/p>
</div>
<div>
<p class=3D"MsoNormal">Thanks and regards,<o:p></o= :p></p>
</div>
<div>
<p class=3D"MsoNormal">Somanand Sanyal<o:p></o:p&g= t;</p>
</div>
</div>
<div>
<p class=3D"MsoNormal"><br clear=3D"all"> <o:p></o:p></p>
<div>
<div>
<div>
<p class=3D"MsoNormal"><o:p>&nbsp;</o:p><= ;/p>
</div>
<div>
<p class=3D"MsoNormal"><o:p>&nbsp;</o:p><= ;/p>
</div>
<div>
<p class=3D"MsoNormal"><o:p>&nbsp;</o:p><= ;/p>
</div>
<div>
<p class=3D"MsoNormal"><o:p>&nbsp;</o:p><= ;/p>
</div>
<div>
<p class=3D"MsoNormal"><o:p>&nbsp;</o:p><= ;/p>
</div>
<div>
<p class=3D"MsoNormal"><o:p>&nbsp;</o:p><= ;/p>
</div>
<div>
<p class=3D"MsoNormal"><o:p>&nbsp;</o:p><= ;/p>
</div>
<div>
<p class=3D"MsoNormal"><o:p>&nbsp;</o:p><= ;/p>
</div>
<div>
<p class=3D"MsoNormal"><span style=3D"color:silver&= quot;>*****************</span><o:p></o:p></p> </div>
<div>
<p class=3D"MsoNormal"><span style=3D"font-family:&= amp;quot;Tahoma&quot;,&quot;sans-serif&quot;;color:#999999"= ;>Regards,</span><o:p></o:p></p>
</div>
<div>
<p class=3D"MsoNormal"><span style=3D"font-family:&= amp;quot;Tahoma&quot;,&quot;sans-serif&quot;;color:#999999"= ;>Somananda Sanyal.<br>
Theoretical Sciences Unit,<br>
JNCASR, Bangalore.</span><o:p></o:p></p>
</div>
</div>
</div>
<p class=3D"MsoNormal" style=3D"margin-bottom:12.0pt"= ;><o:p>&nbsp;</o:p></p>
<div>
<div>
<div>
<p class=3D"MsoNormal">On Wed, Dec 11, 2013 at 4:23 AM, Jen= s Spanget-Larsen spanget,&#43;,<a href=3D"http://ruc.dk" target=3D"_blank"&= gt;ruc.dk</a> &lt= ;<a href=3D"mailto:owner-chemist= ry],[ccl.net" target=3D"_blank">owner-chemistry],[ccl.net</a>&gt; wrote:<o:p></o:p= ></p>
</div>
</div>
<blockquote style=3D"border:none;border-left:solid #CCCCCC 1.0pt;pa= dding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm">
<div>
<div>
<p class=3D"MsoNormal"><br>
Sent to CCL by: Jens Spanget-Larsen [spanget[]<a href=3D"http://ruc.dk" target=3D"_b= lank">ruc.dk</a&= gt;]<br>
<br>
Dear Micaela,<br>
why do you think that an oscillator strength f =3D 2.7 is unphysical? This = is certainly a large value, but it is not necessarily unreasonable. With TD= -PBE1PBE/6-31&#43;G*, we obtained f =3D 2.2 &nbsp;for the first opt= ically allowed electronic transition in the D2d conformation
 of diphenyldiacetylene, see Thulstrup et al., PCCP 13, 16168-16174 (2= 011).<br>
Jens &gt;--&lt;<br>
<br>
&nbsp; ------------------------------------------------------<br>=
&nbsp; JENS SPANGET-LARSEN &nbsp; &nbsp; &nbsp; &nbsp; = Office: &nbsp; &nbsp; &nbsp;<a href=3D"tel:%2B45%204674%202710" target=3D"_blank= ">&#43;45 4674 2710</a><br>
&nbsp; Dept. of Science (18.1) &nbsp; &nbsp; Fax: &nbsp; &a= mp;nbsp; &nbsp; &nbsp; <a href=3D"tel:%2B45%204674%203011" target=3D"_blank">= ;
&#43;45 4674 3011</a><br>
&nbsp; Roskilde University &nbsp; &nbsp; &nbsp; &nbsp; = Mobile: &nbsp; &nbsp; &nbsp;<a href=3D"tel:%2B45%202320%206246" target=3D"_blank= ">&#43;45 2320 6246</a><br>
&nbsp; P.O.Box 260 &nbsp; &nbsp; &nbsp; &nbsp; &nbs= p; &nbsp; &nbsp; &nbsp; E-Mail: &nbsp; &nbsp; spanget{= =3D}<a href=3D"http://r= uc.dk" target=3D"_blank">ruc.dk</a><br>
&nbsp; DK-4000 Roskilde, Denmark &nbsp; <a href=3D"http://www.ruc.dk/~spange= t" target=3D"_blank">
http://www.ruc.dk/= ~spanget</a><br>
&nbsp; ------------------------------------------------------<br>=
<br>
________________________________________<br>
Fra: owner-chemistry&#43;spanget=3D=3D<a href=3D"http://ruc.dk" target=3D"_blank= ">ruc.dk</a>{= =3D}<a href=3D"http://= ccl.net" target=3D"_blank">ccl.net</a> [owner-chemistry&#43;spanget=3D=3D<a href=3D"http://ruc.dk" target=3D"_blank&qu= ot;>ruc.dk</a>{=3D= }<a href=3D"http://ccl= .net" target=3D"_blank">ccl.net</a>]
 p&amp;#229; vegne af micaela matta micaela.matta2 .. <a href= =3D"http://unibo.it&= quot; target=3D"_blank">
unibo.it</a> [owner= -chemistry{=3D}<a href=3D"http://ccl.net" target=3D"_blank">ccl.net</a>]<br>
Sendt: 10. december 2013 17:05<br>
Til: Jens Spanget-Larsen<br>
Emne: CCL: TDDFT (CAM-B3LYP) oscillator strength too high<br>
<br>
Sent to CCL by: &quot;micaela &nbsp;matta&quot; [micaela.matta2= .. <a href=3D"http:/= /unibo.it" target=3D"_blank">
unibo.it</a>]<br= >
Dear CCL suscribers,<br>
<br>
I am running TD-DFT calculations on an organic molecule at level CAM-BLYP/6= -<br>
311G*. The first excited state has the correct energy compared to experimen= tal<br>
results, but I obtained an unphysical f=3D2.7206!! How can I make sense of = this<br>
result?<br>
Thanks<br>
<br>
Micaelahttp://<a href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_m= essagehttp:/www.ccl.net/chemistry/sub_unsub.shtmlhttp:/www.ccl.net/spammers= .txt" target=3D"_blank">www.ccl.net/cgi-bin/ccl/send_ccl_messageht= tp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt</a><br>
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--

Hao-Bo Guo

BCMB Department

University of Tennessee Knoxville

Plant Systems Biology Group

Oak Ridge National Laboratory

865-803-4432; guoh1!=3Drnl.gov

--_000_A94E15A372E6194CA8719D62642F674463C57D7EMBX3adrucdk_-- From owner-chemistry@ccl.net Thu Dec 12 10:50:00 2013 From: "Jim Kress ccl_nospam .. kressworks.com" To: CCL Subject: CCL: J constant in NMR Message-Id: <-49440-131212075749-19202-o2iJABfsNRDBbDLSS8DDqQ{=}server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 12 Dec 2013 07:57:29 -0500 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam]|[kressworks.com] Use ORCA. It was designed for this. http://www.cec.mpg.de/forum Jim -----Original Message----- > From: owner-chemistry+ccl_nospam==kressworks.com a ccl.net [mailto:owner-chemistry+ccl_nospam==kressworks.com a ccl.net] On Behalf Of mahnaz gh mahnaz271163###yahoo.com Sent: Thursday, December 12, 2013 4:51 AM To: Kress, Jim Subject: CCL: J constant in NMR Sent to CCL by: "mahnaz gh" [mahnaz271163 _ yahoo.com] Hi there I wanna see the spin-spin coupling in the NMR of CH3-CH2Cl. The route section which I selected is as follow:"# nmr=(giao,spinspin,mixed) b3lyp/6-311++g(d,p) geom=connectivity". How can I see the spin-spin coupling and splitting in the output file? Regardshttp://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 Dec 12 12:49:00 2013 From: "Igor Filippov Contr igor.filippov_-_nih.gov" To: CCL Subject: CCL: nontrivial computational resources Message-Id: <-49441-131211171144-16319-mDvFBOEXVmT5zj6uaZrJJg{:}server.ccl.net> X-Original-From: "Igor Filippov [Contr]" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="ISO-8859-1" Date: Wed, 11 Dec 2013 17:11:21 -0500 MIME-Version: 1.0 Sent to CCL by: "Igor Filippov [Contr]" [igor.filippov===nih.gov] "You could expect a non trivial calculation to take a long time, or else cost a lot of money to perform." As judged by the original paper authors at the time they wrote the paper. Would a 2 week run on a modern cpu be considered non-trivial? Maybe, maybe not. Would a 2 week run on a cpu from 1992 be considered non-trivial today? Unlikely. All things considered the original quote from the paper is rather meaningless. My 2 cents, Igor On 12/11/2013 3:07 PM, Close, David M. CLOSED(0)mail.etsu.edu wrote: > > Sent to CCL by: "Close, David M." [CLOSED*mail.etsu.edu] > Amir: > Trivial, from the Latin, trivialis (of the crossroads) mean, commonplace. The opposite of this would then be not commonplace, uncommon, or expensive. You could expect a non trivial calculation to take a long time, or else cost a lot of money to perform. > Regards, Dave Close. > -----Original Message----- >> From: owner-chemistry+closed==etsu.edu : ccl.net [mailto:owner-chemistry+closed==etsu.edu : ccl.net] On Behalf Of Amir Salami mahnaz271163,+,yahoo.com > Sent: Wednesday, December 11, 2013 11:37 AM > To: Close, David M. > Subject: CCL: nontrivial computational resources > > > Sent to CCL by: "Amir Salami" [mahnaz271163_._yahoo.com] I'm trying to run a job from a paper.In the paper it has been mentioned that: "Be aware that it requires nontrivial computational resources". I don't understand what this mean? Would you help me with this problem. your kind help is appreciated. > Yourshttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt> > > . >