From owner-chemistry@ccl.net Mon Apr 29 07:34:00 2013 From: "Eli Lam eli421%hku.hk" To: CCL Subject: CCL: Conductivity of organic molecules Message-Id: <-48622-130429061921-32624-AYz63Q0bucDk4EMMu9OW1A^^^server.ccl.net> X-Original-From: "Eli Lam" Date: Mon, 29 Apr 2013 06:19:19 -0400 Sent to CCL by: "Eli Lam" [eli421(!)hku.hk] Hi CCLers, I would like to ask if there're theoretical parameters for quantifying conductivity of organic molecules? For example, it seems that ionization potential would have certain relationships to the conductivity, but are there any quantifying indicators or methods relating the two? Thank you very much for your kind help! Eli From owner-chemistry@ccl.net Mon Apr 29 08:38:00 2013 From: "Jerome Kieffer Jerome.Kieffer(_)terre-adelie.org" To: CCL Subject: CCL: Conductivity of organic molecules Message-Id: <-48623-130429083725-31435-abj6zFEF+vxut26RVtuBog===server.ccl.net> X-Original-From: Jerome Kieffer Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII Date: Mon, 29 Apr 2013 14:37:11 +0200 Mime-Version: 1.0 Sent to CCL by: Jerome Kieffer [Jerome.Kieffer.:.terre-adelie.org] On Mon, 29 Apr 2013 06:19:19 -0400 "Eli Lam eli421%hku.hk" wrote: > I would like to ask if there're theoretical parameters for quantifying > conductivity of organic molecules? For example, it seems that ionization > potential would have certain relationships to the conductivity, but are there > any quantifying indicators or methods relating the two? I would say the HOMO-LUMO gap: https://en.wikipedia.org/wiki/HOMO/LUMO -- Jerome Kieffer From owner-chemistry@ccl.net Mon Apr 29 10:04:00 2013 From: "Matthew Vincent Sheridan mvsherid _ uvm.edu" To: CCL Subject: CCL: Conductivity of organic molecules Message-Id: <-48624-130429100306-6543-VbnhnGc0j8wzZqoCpsrDvA() server.ccl.net> X-Original-From: Matthew Vincent Sheridan Content-Disposition: inline Content-Type: text/plain; charset=ISO-8859-1; format=flowed; DelSp=Yes Date: Mon, 29 Apr 2013 10:03:00 -0400 MIME-Version: 1.0 Sent to CCL by: Matthew Vincent Sheridan [mvsherid++uvm.edu] Hi Eli, Kazunari Yoshizawa has published a recent Acc. Chem. Res. titled "An orbital rule for electron transport in molecules" (Acc. Chem. Res. 45, 1612) which I believe covers your desired topic. -MVS Quoting "Eli Lam eli421%hku.hk" : > Sent to CCL by: "Eli Lam" [eli421(!)hku.hk] > Hi CCLers, > > I would like to ask if there're theoretical parameters for quantifying > conductivity of organic molecules? For example, it seems that ionization > potential would have certain relationships to the conductivity, but are there > any quantifying indicators or methods relating the two? > > Thank you very much for your kind help! > Eli From owner-chemistry@ccl.net Mon Apr 29 10:39:00 2013 From: "Motohiro NAKANO moto_._ch.wani.osaka-u.ac.jp" To: CCL Subject: CCL: Conductivity of organic molecules Message-Id: <-48625-130429100903-8375-BWuJmKf+6VIFjmFmzwNXQw=server.ccl.net> X-Original-From: Motohiro NAKANO Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Mon, 29 Apr 2013 23:08:53 +0900 Mime-Version: 1.0 (Apple Message framework v1085) Sent to CCL by: Motohiro NAKANO [moto(_)ch.wani.osaka-u.ac.jp] Dear Eli: Try learning the Marcus theory. http://en.wikipedia.org/wiki/Marcus_theory On 2013/04/29, at 19:19, Eli Lam eli421%hku.hk wrote: > Sent to CCL by: "Eli Lam" [eli421(!)hku.hk] > Hi CCLers, > > I would like to ask if there're theoretical parameters for quantifying > conductivity of organic molecules? For example, it seems that ionization > potential would have certain relationships to the conductivity, but are there > any quantifying indicators or methods relating the two? > > Thank you very much for your kind help! > Eli -- Motohiro NAKANO Department of Applied Chemistry, Osaka University From owner-chemistry@ccl.net Mon Apr 29 11:14:00 2013 From: "Brian Skinn brian.skinn-x-gmail.com" To: CCL Subject: CCL: Conductivity of organic molecules Message-Id: <-48626-130429102557-15058-Da1lRH/V6BEsWLXv7NJeOw,+,server.ccl.net> X-Original-From: Brian Skinn Content-Type: multipart/alternative; boundary=001a11c353a25a187404db80a9e0 Date: Mon, 29 Apr 2013 10:25:30 -0400 MIME-Version: 1.0 Sent to CCL by: Brian Skinn [brian.skinn,,gmail.com] --001a11c353a25a187404db80a9e0 Content-Type: text/plain; charset=ISO-8859-1 Eli, Are you trying to model solid-phase conductivity, or the conductivity of organic molecules as solutes? -Brian On Mon, Apr 29, 2013 at 6:19 AM, Eli Lam eli421%hku.hk < owner-chemistry+/-ccl.net> wrote: > > Sent to CCL by: "Eli Lam" [eli421(!)hku.hk] > Hi CCLers, > > I would like to ask if there're theoretical parameters for quantifying > conductivity of organic molecules? For example, it seems that ionization > potential would have certain relationships to the conductivity, but are > there > any quantifying indicators or methods relating the two? > > Thank you very much for your kind help! > Eli> > > --001a11c353a25a187404db80a9e0 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Eli,

Are you trying to model solid-= phase conductivity, or the conductivity of organic molecules as solutes?
-Brian


On Mon, Apr 29, 2013 at 6:19 AM, Eli Lam eli421%h= ku.hk <owner-chemistry+/-ccl.net> wrote:

Sent to CCL by: "Eli =A0Lam" [eli421(!)hku.hk]
Hi CCLers,

I would like to ask if there're theoretical parameters for quantifying<= br> conductivity of organic molecules? =A0For example, it seems that ionization=
potential would have certain relationships to the conductivity, but are the= re
any quantifying indicators or methods relating the two?

Thank you very much for your kind help!
Eli



-=3D This is automatically added to each message by the mailing script =3D-=
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--001a11c353a25a187404db80a9e0-- From owner-chemistry@ccl.net Mon Apr 29 11:49:00 2013 From: "Fedor Goumans goumans .. scm.com" To: CCL Subject: CCL: Conductivity of organic molecules Message-Id: <-48627-130429092031-22444-ZThP2BQfYlJGtkpeJ/XzLA++server.ccl.net> X-Original-From: Fedor Goumans Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 29 Apr 2013 15:20:27 +0200 MIME-Version: 1.0 Sent to CCL by: Fedor Goumans [goumans],[scm.com] Dear Eli, For charge mobility in organic crystals, conductivity could arise from two limiting mechanisms: 1. Charge hopping between molecules/fragments. The main mobility parameter you are looking for here is the charge transfer integral, the (hole transport) (electron transport) The electron coupling V (which includes site energies, overlap and charge transfer integral) can be used in Marcus-Hush theory to calculate carrier mobility. 2. Band transport mechanism. The mobility parameter you are looking for here is the effective mass of the charge carrier, which is related to the curvature of the valence or conductance band (hole/electron transport) for a periodic DFT calculation. The mean relaxation time of the band state also affects mobility (Drude model). Hope this helps, Fedor PS1: transfer integrals come very naturally in ADF which uses a fragment-based approach: http://www.scm.com/Doc/Doc2013/ADF/Examples/page135.html PS2: for a set of organic crystals we find that the transfer integral and band transport mechanism typically bracket the experimental mobilities. The mobilities calculated with the hopping mechanisms are usually lower than experimental values. Contact me if you want more information. On 4/29/2013 12:19 PM, Eli Lam eli421%hku.hk wrote: > Sent to CCL by: "Eli Lam" [eli421(!)hku.hk] > Hi CCLers, > > I would like to ask if there're theoretical parameters for quantifying > conductivity of organic molecules? For example, it seems that ionization > potential would have certain relationships to the conductivity, but are there > any quantifying indicators or methods relating the two? > > Thank you very much for your kind help! > Eli> > -- Dr. T. P. M. (Fedor) Goumans Business Developer Scientific Computing & Modelling NV (SCM) Vrije Universiteit, FEW, Theoretical Chemistry De Boelelaan 1083 1081 HV Amsterdam, The Netherlands T +31 20 598 7625 F +31 20 598 7629 E-mail: goumans-$-scm.com http://www.scm.com From owner-chemistry@ccl.net Mon Apr 29 12:24:00 2013 From: "Fedor Goumans goumans|-|scm.com" To: CCL Subject: CCL: g-tensor EPR in ADF Message-Id: <-48628-130429093857-30632-I0OKnpC0LdcY3san74i5uA#,#server.ccl.net> X-Original-From: Fedor Goumans Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 29 Apr 2013 15:38:49 +0200 MIME-Version: 1.0 Sent to CCL by: Fedor Goumans [goumans-,-scm.com] Dear Walter, The magnetic field is applied as a perturbation for EPR calculations. Gauge-including Atomic Orbitals (GIAO's) are used to deal with the origin-dependency problem. You can find the original implementation papers (full spin-orbit coupling and perturbative spin-orbit coupling) in our references: http://www.scm.com/Doc/Doc2013/Background/References/page60.html If you have further questions or doubts, please let us know at support^^scm.com With kind regards, Fedor On 4/29/2013 12:51 AM, Walter Ca on wcanon[A]ciq.uchile.cl wrote: > Sent to CCL by: "Walter Ca on" [wcanon]_[ciq.uchile.cl] > Dear CCl subscribers, > Anyone knowns how ADF calculate the g-tensor value?, because as far as I known to calculate this value there most be an applied magnetic field. > Thanks in Advance > Walter> > -- Dr. T. P. M. (Fedor) Goumans Business Developer Scientific Computing & Modelling NV (SCM) Vrije Universiteit, FEW, Theoretical Chemistry De Boelelaan 1083 1081 HV Amsterdam, The Netherlands T +31 20 598 7625 F +31 20 598 7629 E-mail: goumans^^scm.com http://www.scm.com From owner-chemistry@ccl.net Mon Apr 29 12:59:00 2013 From: "Nathan D Ricke nricke{}bowdoin.edu" To: CCL Subject: CCL: Calculating Triplet Quantum Yield Message-Id: <-48629-130429120615-6350-SdqPor9dCaK7jOVvNTkRhA^^^server.ccl.net> X-Original-From: "Nathan D Ricke" Date: Mon, 29 Apr 2013 12:06:13 -0400 Sent to CCL by: "Nathan D Ricke" [nricke],[bowdoin.edu] Dear CClers, Does anyone know a method for calculating the triplet quantum yield (or any intersystem crossing efficiency) from a singlet state? I've been using GAMESS to calculate the minimum energy crossing (MEX) between a singlet and triplet state for an organic molecule, and I've performed a TRANST run to calculate the spin coupling constant for the transition. How do I use the information from these calculations to calculate the triplet state quantum yield, or is there some other method that can be used to calculate this? Also, when specifying the particular excitation state, specifically for geometry optimizations of excited runs, how do I specify a WSTATE(1) for an S2 state? I've used WSTATE(1)=0,1 for S1, but WSTATE(1)=0,0,1 does not work for S2 and I was hoping someone could explain how to properly input this command for states higher than S1. Thank you -Nathan Nathan Ricke Bowdoin College nricke_+_bowdoin.edu From owner-chemistry@ccl.net Mon Apr 29 13:34:01 2013 From: "Devendra Mani devdmani10#,#gmail.com" To: CCL Subject: CCL: [GAMESS] NBO calculations Message-Id: <-48630-130429123904-3269-4SOFCPkZnE0bgOWw+gdDMQ::server.ccl.net> X-Original-From: Devendra Mani Content-Type: multipart/alternative; boundary=089e011779f577e2e104db82858f Date: Mon, 29 Apr 2013 22:08:58 +0530 MIME-Version: 1.0 Sent to CCL by: Devendra Mani [devdmani10-x-gmail.com] --089e011779f577e2e104db82858f Content-Type: text/plain; charset=ISO-8859-1 Dear CCLers, I am a new user of GAMESS software. I have been using it on windows and am able to run the optimization and frequency calculations with it. However, I am not finding a way to do NBO calculations with it. I am using following keywords $contrl scftyp=rhf runtyp=energy coord=zmt $end $basis gbasis=n21 ngauss=3 $end $nbo $end $data but the program is performing only single point calculations and is producing no NBO results. Any advice in this regard would be highly appreciated. Thanks and regards, Devendra Mani. -------------------- Devendra Mani, Ph.D. Student, Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore, India-560012 --089e011779f577e2e104db82858f Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear CCLers,=A0
=A0I am a new user of GAMESS sof= tware. I have been using it on windows and am able to run the optimization = and frequency calculations with it. However, I am not finding a way to do N= BO calculations with it. I am using following keywords
$contrl  scftyp=3Drhf  runtyp=3D=
energy  coord=3Dzmt  $end
 $basis  gbasis=3Dn21  ngauss=3D3  $end
 $nbo  $end
 $data
but the program is performing only single point calculations a=
nd is producing no NBO results. 
Any advice in this regard would=
 be highly appreciated. 

Thanks and regards,




--------------------
Devendra Mani, 
Ph.D. Student, 
Department of Inorganic and Physical C=
hemistry, 


Indian Institute of Science, Bangalore, 
India-56=
0012
--089e011779f577e2e104db82858f-- From owner-chemistry@ccl.net Mon Apr 29 14:09:00 2013 From: "Neepa Maitra nmaitra.]*[.hunter.cuny.edu" To: CCL Subject: CCL: 2014 Benasque School and Workshop on TDDFT Message-Id: <-48631-130429110228-15588-UCBBf4FAunbCcv4NRNUogg]*[server.ccl.net> X-Original-From: "Neepa Maitra" Date: Mon, 29 Apr 2013 11:02:27 -0400 Sent to CCL by: "Neepa Maitra" [nmaitra]~[hunter.cuny.edu] Dear Colleagues, Apologies for possible cross-posting. This is to announce the 6th International School and Workshop on "Time-Dependent Density-Functional Theory: Prospects and Applications" which will be held Jan 5th -- Jan 17th 2014 at the beautiful Centro de Ciencias de Benasque Pedro Pascual (Benasque, Spain; http://benasque.org/) Please see http://benasque.org/2014tddft/ for details, and read more below! Summary: -------- This proposed School & Workshop is the sixth of a very successful series that started in 2004. The positive response to this first event, also held in the Centro de Ciencias de Benasque Pedro Pascual, from August 28th to September 12th 2004, encouraged the organization of the sequels in the same place with an approximate periodicity of two years. The purpose has in all occasions been to (1) make a very intense introduction to both the theory, the practice, and the numerical implementation of time-dependent density-functional theory (TDDFT), mainly (but not exclusively) oriented to young scientists willing to initiate or strengthen their knowledge and skills on TDDFT, followed by (2) a workshop on the subject in which all the main aspects are to be covered by the leading experts. All the students of the school are expected to participate in the workshop, in order to learn about the state-of-the-art of the subject, after being exposed to the fundamentals. Since TDDFT is a rapidly evolving field of Science, the precise content of both school and workshop have changed over the years although the format of the events has been largely unaltered. In all occasions there has been a very large number of applicants for the school, that has increased every edition to become more than 150. This is not only a testimony of the strong pulse of the scientific field itself, but also of the good quality of the school. Since we want to maximize the learning experience of the students via a close interaction with the teachers (and also due to the logistic limitations imposed by the hands-on tutorial), the participants of the school will not exceed 40. The total number of participants in the full School & Workshop has been close to 100 in all occasions. It is worth mentioning that participants came from all over the world, making this series of schools and workshops a truly global event. Location/Timing: ---------------- This event will take place at the Centro de Ciencias de Benasque Pedro Pascual, Benasque, Spain (http://benasque.org/), from January 5th, 2014 to January 17th, 2014. Benasque is a beautiful town in the heart of the Pyrenees. The school will take place from January 5th to January 13th, and the workshop will start January 14th and finish on January 17th. Participants: ------------- The call for participation will be mainly directed to students and scientists specialized on computational physics, quantum chemistry and biophysics. We will limit the number of students to the school to 40 and participants to the workshop to less than 100, in order to ensure a maximum interaction between all the scientists participating. Attendance of graduate students and post-docs will be strongly encouraged through the inclusion of short contributed talks and a poster session. Furthermore, we will award to PhD students who present an outstanding poster short oral presentations. Applications/Support: -------------------- All persons who wish to participate should fill out the application form at: http://benasque.org/2014tddft/ In the comments section, please indicate if you wish to participate in the Summer Summer School or in the Workshop (or in both). For participants coming from the USA, please check the following address for support: http://www.mcc.uiuc.edu/ School only: ------------ As we have a very limited number of places for the school, students will be selected from among an open pool of applicants who have demonstrated a strong interest in computational sciences, applied to chemistry, physics, materials science and biology. Therefore, in order that we can make a reasonable selection, we ask that *all* candidates include in the comments section the following information: *) Date of birth, gender *) Motivation/Why they want to come (just a couple of lines is enough) *) What is their current and previous positions (if PhD or Post-doc state your supervisor). We will *not* accept applications that do not include this information. Furthermore, we will give priority to students willing to participate in both the Summer School and the Workshop. We also have a very limited number of grants available that cover traveling and part of the stay in Benasque. If you want to apply for a grant, please indicate explicitly that you wish to be supported in the comments section, and explain why (just a couple of lines is enough). We will inform you about the grant in early autumn. Organizers: ----------- A. Castro Institute for Biocomputation and Physics of Complex Systems (BIFI), Universidad de Zaragoza, Edificio I+D, Calle Mariano Esquillor s/n 50018 Zaragoza, Spain Phone: +34 976761000 ext 5354 Email: acastro^bifi.es E. K. U. Gross, Max-Planck-Institut fr Mikrostrukturphysik, Weinberg 2, D - 06120 Halle, Germany Phone: +49 3455582763 Email: hardy^mpi-halle.de N. T. Maitra Department of Physics and Astronomy, Hunter College of the City University of New York, 695 Park Avenue New York, NY 10065. Phone: 212-650-3518 Email: nmaitra^hunter.cuny.edu M. A. L. Marques, Laboratoire de Physique de la Matire Condens et des Nanostructures (LPMCN) Universit Lyon I, UMR CNRS 5586, Btiment Brilloin Domaine scientifique de la DOUA, Villeurbanne F-69622, France Email: marques^tddft.org F. Nogueira, Dep. de Fsica, Faculdade de Ciencias e Tecnologia Universidade de Coimbra and Centro de Fsica Computacional Rua Larga, 3004-516 Coimbra, Portugal Phone: +351-239410114 Email: fnog^teor.fis.uc.pt http://nautilus.fis.uc.pt/~fnog/ A. Rubio, Dpto. Fisica de Materiales, Facultad de Quimicas U. Pais Vasco, Centro Mixto CSIC-UPV/EHU and Donostia International Physics Center (DIPC) Apdo. 1072, 20018 San Sebastian/Donostia, Spain Phone: +34-943018292 Email: arubio^ehu.es From owner-chemistry@ccl.net Mon Apr 29 16:52:00 2013 From: "Victor Rosas Garcia rosas.victor- -gmail.com" To: CCL Subject: CCL: [GAMESS] NBO calculations Message-Id: <-48632-130429164335-22645-pGiIiKfwzWb63gvSFJXC3Q{:}server.ccl.net> X-Original-From: Victor Rosas Garcia Content-Type: multipart/alternative; boundary=089e0158b1447970d704db85ef18 Date: Mon, 29 Apr 2013 15:43:21 -0500 MIME-Version: 1.0 Sent to CCL by: Victor Rosas Garcia [rosas.victor * gmail.com] --089e0158b1447970d704db85ef18 Content-Type: text/plain; charset=ISO-8859-1 First, you need to make sure that you have GAMESS compiled with the NBO package included. It is not included by default. 2013/4/29 Devendra Mani devdmani10#,#gmail.com > Dear CCLers, > I am a new user of GAMESS software. I have been using it on windows and > am able to run the optimization and frequency calculations with it. > However, I am not finding a way to do NBO calculations with it. I am using > following keywords > > $contrl scftyp=rhf runtyp=energy coord=zmt $end > $basis gbasis=n21 ngauss=3 $end > $nbo $end > $data > > but the program is performing only single point calculations and is producing no NBO results. > > Any advice in this regard would be highly appreciated. > > > Thanks and regards, > > Devendra Mani. > > > > -------------------- > > Devendra Mani, > > Ph.D. Student, > > Department of Inorganic and Physical Chemistry, > > Indian Institute of Science, Bangalore, > > India-560012 > > --089e0158b1447970d704db85ef18 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
First, you need to make sure that you have GAMESS compiled= with the NBO package included. It is not included by default.


2013/4/29 Devend= ra Mani devdmani10#,#gmail.com <o= wner-chemistry^ccl.net>
Dear CCLers,=A0
=A0I am= a new user of GAMESS software. I have been using it on windows and am able= to run the optimization and frequency calculations with it. However, I am = not finding a way to do NBO calculations with it. I am using following keyw= ords
$contrl  scftyp=3Drhf  runtyp=3Denergy  coord=3Dzmt  $end
 $basis  gbasis=3Dn21  ngauss=3D3  $end
 $nbo  $end
 $data
but the =
program is performing only single point calculations and is producing no NB=
O results. 
Any advice in this regard would be highly appreciated.

Thanks and regards,
Devendra Ma=
ni. 




----------=
----------
Devendra Mani, 


Ph.D. Student,=
 
Department o=
f Inorganic and Physical Chemistry, 
Indian Institute of =
Science, Bangalore, 
India-560012

--089e0158b1447970d704db85ef18--