From owner-chemistry@ccl.net Thu Dec 7 02:22:01 2006 From: "Jerome Kieffer jerome.Kieffer^-^terre-adelie.org" To: CCL Subject: CCL: UV-Visible spectra Message-Id: <-33203-061207021156-5000-zAlRR4w4twQCrbh6X+RJVA[#]server.ccl.net> X-Original-From: Jerome Kieffer Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-15 Date: Thu, 7 Dec 2006 08:11:45 +0100 Mime-Version: 1.0 Sent to CCL by: Jerome Kieffer [jerome.Kieffer/./terre-adelie.org] Dear CCLers, I would like to construct a UV-vis spectrum from a semi-empirical Zindo calculation (INDO/CI). Zindo gives transition energies and transition oscillator dipole Are the absorbances (optical densities) proportional to the oscillator dipoles ? Thanks for your help. kind regards. -- Jérôme KIEFFER (PhD) From owner-chemistry@ccl.net Thu Dec 7 02:57:00 2006 From: "David van der Spoel spoel[]xray.bmc.uu.se" To: CCL Subject: CCL: Density functionals for CO molecule Message-Id: <-33204-061206190714-10802-ZYTHldgG3BcBP2czlrZ18Q**server.ccl.net> X-Original-From: David van der Spoel Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 06 Dec 2006 23:54:48 +0100 MIME-Version: 1.0 Sent to CCL by: David van der Spoel [spoel%xray.bmc.uu.se] Tom Sundius Tom.Sundius[-]helsinki.fi wrote: > Sent to CCL by: Tom Sundius [Tom.Sundius ~ helsinki.fi] > This message is in MIME format. The first part should be readable text, > while the remaining parts are likely unreadable without MIME-aware tools. > > --1824380544-2141119353-1165437414=:178871 > Content-Type: TEXT/PLAIN; charset=ISO-8859-1; format=flowed > Content-Transfer-Encoding: QUOTED-PRINTABLE > > > It is well-known that SCF gives the wrong sign for the dipole moment > of CO, but that the inclusion of electron correlation reverses=20 > its sign. As shown in the paper by Peterson and Dunning (quoted below), > MP2 substantially overestimates overestimates the CO dipole moment even > for basis sets as large as aug-cc-pV5Z. However, in a paper by A.J. Cohen > and Y. Tantirungrotechai (Chem. Phys. Lett. 299 (1999) 465) it is shown > that DFT with suitably chosen hybrid functionals can give the CO dipole > moment in good agreement with the experimental results. > > Best regards, > > Tom S. Please do carefully read the small print "suitably chosen hybrid functionals" for DFT may work, whereas MP2 even with humongous basis sets doesn't get it right... Of course CO is a difficult molecule (and so is HF, and water, and insert favorite molecule here) Is there any hope for an affordable QM method with any predictive power? (Please do carefully read the small print "affordable"). What I'd like is a method that can compute *any* molecular property with an error of less than, say, 5-10%. Sorry if this is a FAQ.... -- David. ________________________________________________________________________ David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group, Dept. of Cell and Molecular Biology, Uppsala University. Husargatan 3, Box 596, 75124 Uppsala, Sweden phone: 46 18 471 4205 fax: 46 18 511 755 spoel(0)xray.bmc.uu.se spoel(0)gromacs.org http://folding.bmc.uu.se ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From owner-chemistry@ccl.net Thu Dec 7 03:32:00 2006 From: "David A. Cornil cornildavid ~~ yahoo.fr" To: CCL Subject: CCL: 18-crown-6 Message-Id: <-33205-061206101029-11938-d3jRwebDKMPwr3DYJMgDWQ _ server.ccl.net> X-Original-From: "David A. Cornil" Date: Wed, 6 Dec 2006 10:10:29 -0500 Sent to CCL by: "David A. Cornil" [cornildavid]=[yahoo.fr] Dear CCL's users I want to realize some calculations on the 18-crown-6 compounds. Do somebody have a Zmatrix to generate a correct geometry for that? Thank in advance David Cornil University of Mons-Hainaut Belgium From owner-chemistry@ccl.net Thu Dec 7 04:07:00 2006 From: "Jens Spanget-Larsen spanget]![ruc.dk" To: CCL Subject: CCL: UV-Visible spectra Message-Id: <-33206-061207031119-17017-E4KLh9dbzytx+5RfeBYifw:server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 07 Dec 2006 09:11:25 +0100 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget]![ruc.dk] Dear Jerome, the oscillator strength f is related to the integrated absorbance of the band through the following relation: f = 4.319*10^(-9) INTEGRAL[eps(nu)dnu)] The integral is over the entire wavenumber range of the electronic absorption band, including all vibronic components, and eps(nu) is the molar absorbance as a function of wavenumber nu. The constant factor 4.319*10^(-9) applies under the condition that eps is in the conventional unit L/(mol cm) and the wavenumbers must be in 1/cm. 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 ------------------------------------------------------ Jerome Kieffer jerome.Kieffer^-^terre-adelie.org wrote: > Sent to CCL by: Jerome Kieffer [jerome.Kieffer/./terre-adelie.org] > Dear CCLers, > > I would like to construct a UV-vis spectrum from a semi-empirical Zindo > calculation (INDO/CI). > Zindo gives transition energies and transition oscillator dipole > Are the absorbances (optical densities) proportional to the oscillator > dipoles ? > > Thanks for your help. > kind regards. > From owner-chemistry@ccl.net Thu Dec 7 07:46:01 2006 From: "Solveig Gaarn Olesen solveig_g_o|hotmail.com" To: CCL Subject: CCL:G: Charge distribution in the first excited state Message-Id: <-33207-061207070204-23695-hE4Xlveg43nNh4U7mj4LGg|,|server.ccl.net> X-Original-From: "Solveig Gaarn Olesen" Date: Thu, 7 Dec 2006 07:02:04 -0500 Sent to CCL by: "Solveig Gaarn Olesen" [solveig_g_o,hotmail.com] I am looking at phenols in the first excited state, as it is known that phenol are more acidic in the excited state than in the ground state. With an appropiate acceptor in the molecule an intramolecular hydrogen transfer can take place in the excited state. To investigate this I wish to look at the partial charges in the first excited state using Gaussian. Does anyone know how this can be done? Thanks! Solveig Gaarn Olesen Copenhagen University Universitetsparken 5, 416 2100 Copenhagen Denmark solveig_g_o+*+hotmail.com From owner-chemistry@ccl.net Thu Dec 7 08:21:01 2006 From: "Yi LUO yi_luo-$-riken.jp" To: CCL Subject: CCL:G: free-energy in solution Message-Id: <-33208-061206224344-22945-kAEBiMLp7edpIBtzYlPIgw{=}server.ccl.net> X-Original-From: "Yi LUO" Content-Transfer-Encoding: 7bit Content-Type: text/plain; format=flowed; charset="iso-2022-jp"; reply-type=original Date: Thu, 7 Dec 2006 09:45:48 +0900 MIME-Version: 1.0 Sent to CCL by: "Yi LUO" [yi_luo++riken.jp] Dear all I want to calculate solvation free-energy using G03. The SCRF=PCM run can give the value of free-energy in solution. I have some basic questions about this. 1. I am interested in the relative solvation free-energy for some metal complex involved in a chemical reaction. Single-point calculations (DFT level) of the gas-phase-optimized geometries using SCRF-CPCM keyword with and without the additional RADII=UAHF and SCFVAC options. Both cases give the free-energy in solution. Which one is right? 2. How does the SCRF run above include the vibration (entropy effect) ? 3. For the computation of solvation free-energy, what`s the difference between the SCRF single-point run (mentioned in question 1)and SCRF frequency run (frequency calculation with SCRF keyword). the latter should give the thermodynamic data including the free-energy. Any comments including available references on my basic questions would be very appreciated. Best regards Yi From owner-chemistry@ccl.net Thu Dec 7 09:05:01 2006 From: "Agalya G agalya81[-]gmail.com" To: CCL Subject: CCL: Multilplet splitting Message-Id: <-33209-061207090413-13492-eqirn3Ly5AVLKXKTznVYLg^server.ccl.net> X-Original-From: "Agalya G" Date: Thu, 7 Dec 2006 09:04:13 -0500 Sent to CCL by: "Agalya G" [agalya81]~[gmail.com] Hello CCL users, Can anyone suggest me some methods available to get the energy splittings between the multiplets, especially in the case of rare earth ion, due to crystal field. Thanks Agalya From owner-chemistry@ccl.net Thu Dec 7 09:40:00 2006 From: "Pierre Archirel pierre.archirel#,#lcp.u-psud.fr" To: CCL Subject: CCL:G: an issue in PCM frequencies with Gaussian Message-Id: <-33210-061207081449-17967-G37svMopWrxRz6tPpuWe3Q%a%server.ccl.net> X-Original-From: Pierre Archirel Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 07 Dec 2006 14:15:55 +0100 MIME-Version: 1.0 Sent to CCL by: Pierre Archirel [pierre.archirel,lcp.u-psud.fr] Dear collegues, This is a warning to people who calculate harmonic frequencies in solution with the PCM method of Gaussian 03, in the case of a "modified" solvent. This is a summary of my data: # ..... opt freq .... scrf=(pcm,solvent=chcl3,read) ... eps=4.67 showing that I want geometry optimisation and frequency calculation in one job, for CHCl3 with a modified dielectric constant (actually the value for CDCL3). Results show that: 1- geometry optimisation is done with eps=4,67 as expected. 2- frequencies are calculated with eps=4.90, standard value. Frequencies are therefore false, and the subsequent thermochemistry as well. The bug can be bypassed with two separated calculations, one for opt and one for freq. Please check your Gaussian inputs! P. Archirel PS also noticeable is the following remark: "non electrostatic" terms (cavitation, dispersion and repulsion) are added to the electronic energy in solution, but are not added to the free energy in the frequency run. You have to add them by yourself. __________________________________________________________ Pierre Archirel Groupe de Chimie Théorique Laboratoire de Chimie Physique Tel: 01 69 15 63 86 Bat 349 Fax: 01 69 15 61 88 91405 Orsay Cedex France pierre.archirel{=}lcp.u-psud.fr __________________________________________________________ From owner-chemistry@ccl.net Thu Dec 7 10:14:00 2006 From: "Shobe, David David.Shobe{:}sud-chemie.com" To: CCL Subject: CCL:G: Charge distribution in the first excited state Message-Id: <-33211-061207093018-3698-o/3LJNpzR+8/BpbyMYDK7A---server.ccl.net> X-Original-From: "Shobe, David" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Thu, 7 Dec 2006 15:29:58 +0100 MIME-Version: 1.0 Sent to CCL by: "Shobe, David" [David.Shobe^^sud-chemie.com] Use "CIS(Root=N,...) Density=Current" along with the keywords for your favorite charge analysis method. I assume this works with "TD(Root=N,..." as well. Regards, --David Shobe Süd-Chemie, Inc. Don't bother flaming me: I'm behind a firewall. -----Original Message----- > From: owner-chemistry() ccl.net [mailto:owner-chemistry() ccl.net] Sent: Thursday, December 07, 2006 7:48 AM To: Shobe, David Subject: CCL:G: Charge distribution in the first excited state Sent to CCL by: "Solveig Gaarn Olesen" [solveig_g_o,hotmail.com] I am looking at phenols in the first excited state, as it is known that phenol are more acidic in the excited state than in the ground state. With an appropiate acceptor in the molecule an intramolecular hydrogen transfer can take place in the excited state. To investigate this I wish to look at the partial charges in the first excited state using Gaussian. Does anyone know how this can be done? Thanks! Solveig Gaarn Olesen Copenhagen University Universitetsparken 5, 416 2100 Copenhagen Denmark solveig_g_o|*|hotmail.comhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. Thank you. From owner-chemistry@ccl.net Thu Dec 7 10:49:00 2006 From: "Jun Deng jdeng!A!ppg.com" To: CCL Subject: CCL: Calculation of band gap of conducting polymer Message-Id: <-33212-061207104305-4058-z8Sie/WigcWSW3H00IX6lw * server.ccl.net> X-Original-From: "Jun Deng" Date: Thu, 7 Dec 2006 10:43:05 -0500 Sent to CCL by: "Jun Deng" [jdeng++ppg.com] Dear ccler: Will you be able to give some advice on how to calculate the band gap of conducting polymers, which can be compared with the experimental result measured from CV? I found some references using DFT to do this, but the correlations with experimental results are rather poor. Regards, Jun Deng From owner-chemistry@ccl.net Thu Dec 7 11:24:00 2006 From: "Jens Spanget-Larsen spanget : ruc.dk" To: CCL Subject: CCL:G: Charge distribution in the first excited state Message-Id: <-33213-061207104653-4473-4WsU4UxCjX2QjprIVdbniA^^server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 07 Dec 2006 16:47:00 +0100 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget]![ruc.dk] Dear Solveig, pKa values do not allways correlate with calculated partial charges, see for example the following literature: J. Spanget-Larsen, "A Structure-Reactivity Relationship for the Basicity of Aza-arenes", J. Chem. Soc. Perkin Trans II, 417-419 (1985) J. Waluk, W. Rettig, J. Spanget-Larsen, "Ground and Excited-State Protonation of Aminoquinoxalines", J. Phys. Chem. 92, 6930-6935 (1988) J. Spanget-Larsen, "Structure-Reactivity Correlations for Aza-arenes. Proton Affinities, pKa Values, Hydrogen-Deuterium Exchange Rates, and Radical-Induced 13C Shifts", J. Phys. Org. Chem. 8, 496-505 (1995) E. Sikorska, H. Szymusiak, I. V. Khmelinskii, A. Koziolowa, J. Spanget-Larsen, M. Sikorski, "Spectroscopy and photophysics of alloxazines studied in their ground and first excited states", J. Photochem. Photobiol. A 158, 45-53 (2003) O. Dmitrenko, W. Reischl, R. D. Bach, J. Spanget-Larsen, "TD-DFT Computational Insight into the Origin of Wavelength-Dependent E/Z Photoisomerization of Urocanic Acid", J. Phys. Chem. A 108, 5662-5669 (2004) 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 ------------------------------------------------------ Solveig Gaarn Olesen solveig_g_o|hotmail.com wrote: > Sent to CCL by: "Solveig Gaarn Olesen" [solveig_g_o,hotmail.com] > I am looking at phenols in the first excited state, as it is known that phenol are more acidic in the excited state than in the ground state. With an appropiate acceptor in the molecule an intramolecular hydrogen transfer can take place in the excited state. > To investigate this I wish to look at the partial charges in the first excited state using Gaussian. Does anyone know how this can be done? > Thanks! > Solveig Gaarn Olesen > Copenhagen University > Universitetsparken 5, 416 > 2100 Copenhagen > Denmark > solveig_g_o|*|hotmail.com > From owner-chemistry@ccl.net Thu Dec 7 11:59:00 2006 From: "Andreas Klamt klamt_-_cosmologic.de" To: CCL Subject: CCL:G: free-energy in solution Message-Id: <-33214-061207104933-6004-lgz7wN/Ir5jVnLIpSYDduw.:.server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15 Date: Thu, 07 Dec 2006 15:48:12 +0100 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt##cosmologic.de] Dear Yi, I am afraid that there is no answer to the question "what is right" in this case. Basically all continuum solvation methods assume that the change in zero-point energies and vibrational entropies going along with solvation can be absorbed into the surface proportional "non-electrostatic" contributions. This assumption mostly is done tacitly, without discussion. Some programs allow for the calculation of vibrational frequencies in solution, or more precisely for second derivatives. Now you must be aware that second derivatives and frequencies in solution are not as equivalent as they are in vacuum, because the reorientational part of the polarization, which is part of the equilibrium solvation Hamiltonian, will not be able to follow medium and high frequency vibrations. Furthermore, it is not at all clear how to involve the inertia of the solvent neighbors into the frequency calculations in continuum solvation calculations. All this means that it is very unlikely that the expensive calculations of frequencies in solution will give you any advantage over the assumption, that the vibrational free energy change of solvation is surface proportional and already included into the usual solvation models. They are anyway parameterized without explicit consideration of these parts, and hence you cannot just add this explicit contribution. Hence the most reliable way to calculate reaction free energies in solution is to: 1) start from the educts in solution 2) calculate the desolvation free energy of the educts using a reliable solvation model (PCM, COSMO, or for non-aqueous solvents best COSMO-RS -but not just the COSMO-RS keyword in G03!) 3) calculate the gasphase free energy of reaction using the best QM method you can afford and the gas-phase vibrational corrections (maybe at a lower level) 4) calculate the solvation free energy of the products using a reliable solvation model (PCM, COSMO, or for non-aqueous solvents best COSMO-RS) 5) sum up all contributions to this thermodynamic cycle We have good experience with this procedure Andreas Yi LUO yi_luo-$-riken.jp schrieb: > Sent to CCL by: "Yi LUO" [yi_luo++riken.jp] > Dear all > > I want to calculate solvation free-energy using G03. > > The SCRF=PCM run can give the value of free-energy in solution. I have some > basic questions about this. > > 1. I am interested in the relative solvation free-energy for some metal > complex involved in a chemical reaction. Single-point calculations (DFT > level) of the gas-phase-optimized geometries using SCRF-CPCM keyword with > and without the additional RADII=UAHF and SCFVAC options. Both cases give > the free-energy in solution. Which one is right? > > 2. How does the SCRF run above include the vibration (entropy effect) ? > > 3. For the computation of solvation free-energy, what`s the difference > between the SCRF single-point run (mentioned in question 1)and SCRF > frequency run (frequency calculation with SCRF keyword). the latter should > give the thermodynamic data including the free-energy. > > Any comments including available references on my basic questions would be > very appreciated. > > > > Best regards > Yi> > > > > > -- ----------------------------------------------------------------------------- Dr. habil. Andreas Klamt COSMOlogic GmbH&CoKG Burscheider Str. 515 51381 Leverkusen, Germany Tel.: +49-2171-73168-1 Fax: +49-2171-73168-9 e-mail: klamt~!~cosmologic.de web: www.cosmologic.de ----------------------------------------------------------------------------- COSMOlogic Your Competent Partner for Computational Chemistry and Fluid Thermodynamics ----------------------------------------------------------------------------- From owner-chemistry@ccl.net Thu Dec 7 12:35:01 2006 From: "Richard Leo Wood rwoodphd:+:msn.com" To: CCL Subject: CCL: Comp versus other disciplines Message-Id: <-33215-061207114723-23538-wToFffOt4I6qjERhGllbAg,,server.ccl.net> X-Original-From: "Richard Leo Wood" Date: Thu, 7 Dec 2006 11:47:22 -0500 Sent to CCL by: "Richard Leo Wood" [rwoodphd]![msn.com] Hi all, Last week, I sent the following post to the CCL, and I received three replies, including one from Dr. Allen Richon. He sent me a copy of his survey, which I have filled out, and I am awaiting the results and his response. I must admit that it was a little "awkward" to fill out his survey because I am not currently "in" computational chemistry, not because I do not like the field, but because there are few opportunities at the present time for me, although I do use computational chemistry nearly every day, as I am working on various projects as a volunteer, and I am actively seeking opportunities to use these modeling skills that I have. Richard > Date: Wed, 29 Nov 2006 07:46:04 -0500 > From: owner-chemistry(-)ccl.net > To: rwoodphd(-)msn.com > Subject: CCL: Comp versus other disciplines > > Sent to CCL by: "Richard Leo Wood" [rwoodphd a msn.com] > Hi all, > > In October, Dr. Allen Richon sent the message that I have pasted below to the CCL. I responded to it (not that I have left the discipline) because I wanted to see where he was going with this, but I never heard back from him. I am wondering if anyone else out there knows what came of this thread. As I recall, he told me that he was going to send me a survey to fill out, and then he was going to call me to discuss it. > > I would be interested to hear what became of this survey and will welcome any response. > > Richard > > > Sent to CCL by: "Allen Richon" [abrichon ~ molsol.com] > Hi: > Would anyone who has left comp to pursue another discipline please drop > me an email. I would like to have a chance to talk with you. > With best regards, > Allen > <----------------------------------------------------> > Allen B. Richon, Ph.D. > Molecular Solutions, Inc. > 1116 Miller Mountain Road, Suite A > Saluda, NC 28773 > Tel: 828-859-5038 > http://www.molsol.com > > From owner-chemistry@ccl.net Thu Dec 7 13:58:00 2006 From: "Qian Wang xie.wang===gmail.com" To: CCL Subject: CCL:G: Charge distribution in the first excited state Message-Id: <-33216-061207125034-7089-UZ1Z/jtBPM1r/gwErsUHWQ() server.ccl.net> X-Original-From: "Qian Wang" Content-Type: multipart/alternative; boundary="----=_Part_51161_19042467.1165507442011" Date: Thu, 7 Dec 2006 11:04:02 -0500 MIME-Version: 1.0 Sent to CCL by: "Qian Wang" [xie.wang[-]gmail.com] ------=_Part_51161_19042467.1165507442011 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: quoted-printable Content-Disposition: inline No, TD does not work with Density currently. On 12/7/06, Shobe, David David.Shobe{:}sud-chemie.com < owner-chemistry.() .ccl.net> wrote: > > Sent to CCL by: "Shobe, David" [David.Shobe^^sud-chemie.com] > Use "CIS(Root=3DN,...) Density=3DCurrent" along with the keywords for you= r > favorite charge analysis method. I assume this works with "TD(Root=3DN,.= .." > as well. > > Regards, > --David Shobe > S=FCd-Chemie, Inc. > > Don't bother flaming me: I'm behind a firewall. > > -----Original Message----- > > From: owner-chemistry^^^ccl.net [mailto:owner-chemistry^^^ccl.net] > Sent: Thursday, December 07, 2006 7:48 AM > To: Shobe, David > Subject: CCL:G: Charge distribution in the first excited state > > Sent to CCL by: "Solveig Gaarn Olesen" [solveig_g_o,hotmail.com] I am > looking at phenols in the first excited state, as it is known that phenol > are more acidic in the excited state than in the ground state. With an > appropiate acceptor in the molecule an intramolecular hydrogen transfer c= an > take place in the excited state. > To investigate this I wish to look at the partial charges in the first > excited state using Gaussian. Does anyone know how this can be done? > Thanks! > Solveig Gaarn Olesen > Copenhagen University > Universitetsparken 5, 416 > 2100 Copenhagen > Denmark > solveig_g_o|*|hotmail.comhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messageh= ttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtT= his > e-mail message may contain confidential and / or privileged information. = If > you are not an addressee or otherwise authorized to receive this message, > you should not use, copy, disclose or take any action based on this e-mai= l > or any information contained in the message. If you have received this > material in error, please advise the sender immediately by reply e-mail a= nd > delete this message. > Thank you. > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > > ------=_Part_51161_19042467.1165507442011 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline No, TD does not work with Density currently.

On 12/7/06, Shobe, David David.Sho= be{:}sud-chemie.com <owne= r-chemistry.() .ccl.net > wrote:
Sent to CCL by: "Shobe, David" [David.Shobe^^sud-chemie.com]
Use "CIS(Root=3DN,...) Density=3DCurrent" along with the keyw= ords for your favorite charge analysis method.  I assume this wor= ks with "TD(Root=3DN,..." as well.

Regards,
--David Sho= be
  S=FCd-Chemie, Inc.

Don't bother flaming me: I'm behind a firewall.

-----Origina= l Message-----
> From: owner-chemistry^^^ccl.net [mailto:owner-chemistry^^^ccl.net]
Sent: Th= ursday, December 07, 2006 7:48 AM
To: Shobe, David
Subject: CCL:G: Charge distribution in the first ex= cited state

Sent to CCL by: "Solveig Gaarn  Olesen&qu= ot; [solveig_g_o,hotmail.com] I am looki= ng at phenols in the first excited state, as it is known that phenol are mo= re acidic in the excited state than in the ground state. With an appropiate= acceptor in the molecule an intramolecular hydrogen transfer can take plac= e in the excited state.
To investigate this I wish to look at the partial charges in the first = excited state using Gaussian. Does anyone know how this can be done?
Tha= nks!
Solveig Gaarn Olesen
Copenhagen University
Universitetsparken= 5, 416
2100 Copenhagen
Denmark
solveig_g_o|*|hotmail.comhttp://www.ccl.n= et/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtml=This e-mail message may contain confidential= and / or privileged information. If you are not an addressee or otherwise = authorized to receive this message, you should not use, copy, disclose or t= ake any action based on this e-mail or any information contained in the mes= sage. If you have received this material in error, please advise the sender= immediately by reply e-mail and delete this message.
Thank you.



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------=_Part_51161_19042467.1165507442011-- From owner-chemistry@ccl.net Thu Dec 7 14:41:00 2006 From: "Dr. Daniel Glossman-Mitnik daniel.glossman^-^cimav.edu.mx" To: CCL Subject: CCL: Calculation of band gap of conducting polymer Message-Id: <-33217-061207143522-11325-ETc9kVj+VqHwexQEb/3djg++server.ccl.net> X-Original-From: "Dr. Daniel Glossman-Mitnik" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Thu, 7 Dec 2006 11:44:15 -0700 MIME-Version: 1.0 Sent to CCL by: "Dr. Daniel Glossman-Mitnik" [daniel.glossman{=}cimav.edu.mx] Dear netters: I am also interested in computational methods for the calculation of the band gap of conducting polymers. In fact, I have been asked to give a lecture on this subject. So, I will be pleased if you can share the information about it, including books, articles, reviews, web pages, etc. Best regards, Dr. Daniel Glossman-Mitnik *********************************************************************** Dr. Daniel Glossman-Mitnik Red NANOCOSMOS - CIMAV Química Computacional de Moléculas y Nanomateriales Miguel de Cervantes 120 - Comp. Ind. Chihuahua Chihuahua, Chih. 31109 - MEXICO Tel.: (52) 614 4391151 FAX: (52) 614 4394852 Part.: (52) 614 4987113 Cel.: (52) 614 1635322 E-mail: daniel.glossman _ cimav.edu.mx dglossman _ gmail.com *********************************************************************** -----Mensaje original----- De: owner-chemistry _ ccl.net [mailto:owner-chemistry _ ccl.net] Enviado el: Jueves, 07 de Diciembre de 2006 09:03 a.m. Para: Glossman-Mitnik, Daniel Asunto: CCL: Calculation of band gap of conducting polymer Sent to CCL by: "Jun Deng" [jdeng++ppg.com] Dear ccler: Will you be able to give some advice on how to calculate the band gap of conducting polymers, which can be compared with the experimental result measured from CV? I found some references using DFT to do this, but the correlations with experimental results are rather poor. Regards, Jun Denghttp://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 7 15:28:01 2006 From: "Miklos Kertesz kertesz-x-georgetown.edu" To: CCL Subject: CCL: Calculation of band gap of conducting polymer Message-Id: <-33218-061207130017-11890-zwkDwrlmTdzbO2VyndkGsA%a%server.ccl.net> X-Original-From: Miklos Kertesz Content-Language: en Content-Type: multipart/mixed; boundary="--410c1a903b24d4f" Date: Thu, 07 Dec 2006 11:32:49 -0500 MIME-Version: 1.0 Sent to CCL by: Miklos Kertesz [kertesz**georgetown.edu] This is a multi-part message in MIME format. ----410c1a903b24d4f Content-Type: text/plain; charset=us-ascii Content-Disposition: inline Content-Transfer-Encoding: 7bit See e.g. the review by Kertesz, Choi, and Yang in Chem. Rev. 2005. ----- Original Message ----- > From: "Jun Deng jdeng!A!ppg.com" Date: Thursday, December 7, 2006 10:49 am Subject: CCL: Calculation of band gap of conducting polymer > Sent to CCL by: "Jun Deng" [jdeng++ppg.com] > Dear ccler: > > Will you be able to give some advice on how to calculate the band > gap of conducting polymers, which can be compared with the > experimental result measured from CV? I found some references > using DFT to do this, but the correlations with experimental > results are rather poor. > > Regards, > > Jun Deng > > > > -= This is automatically added to each message by the mailing > script =- > To recover the email address of the author of the message, please > changethe strange characters on the top line to the (_) sign. You can > also> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > search)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- > +-+-+ > > > > ----410c1a903b24d4f Content-Type: text/x-vcard; name="kertesz.vcf"; charset="windows-1252" Content-Disposition: attachment; filename="kertesz.vcf" Content-Description: Card for Miklos Kertesz Content-Transfer-Encoding: quoted-printable begin=3Avcard n=3AKertesz=3BMiklos fn=3AMiklos Kertesz tel=3Bfax=3A202-687-6209 tel=3Bwork=3A202-687-5761 url=3Ahttp=3A//www=2Egeorgetown=2Eedu/departments/chemistry/faculty/kerte= sz=2Ehtm org=3AGeorgetown University=3BChemistry version=3A2=2E1 email=3Binternet=3Akertesz=40georgetown=2Eedu title=3AProfessor = end=3Avcard ----410c1a903b24d4f-- From owner-chemistry@ccl.net Thu Dec 7 16:34:00 2006 From: "Geoffrey Hutchison grh25|,|cornell.edu" To: CCL Subject: CCL: Calculation of band gap of conducting polymer Message-Id: <-33219-061207162057-32326-J+nfq/vOWC9qpbSXXB8DZA],[server.ccl.net> X-Original-From: "Geoffrey Hutchison" Date: Thu, 7 Dec 2006 16:20:56 -0500 Sent to CCL by: "Geoffrey Hutchison" [grh25]~[cornell.edu] Will you be able to give some advice on how to calculate the band gap of conducting polymers, which can be compared with the experimental result measured from CV? I found some references using DFT to do this, but the correlations with experimental results are rather poor. I certainly have some previous experience with this: Hutchison, et al. Phys. Rev. B 2003 68(3) 035204 http://dx.doi.org/10.1103/PhysRevB.68.035204 There are two approaches -- one to use a solid-state DFT package and calculate the band gap for the infinite (idealized) polymer. One caveat is that most standard DFT functionals (LDA, GGA, etc.) typically underestimate the experimental band gap, so some people divide by 0.60. (See the paper for more details.) Another approach is to "extrapolate" the properties of the polymer from the scaling of the electronic structure of oligomers (i.e., dimer, trimer, ... hexamer) based on the approximate 1/( monomer unit) scaling. This is commonly performed, since you can easily perform this in any quantum chemistry package and any electronic structure method (e.g., B3LYP). In the latter case, you just have to realize that you will likely underestimate the actual band gap. (i.e., real polymer isn't infinite, but also even an ideal particle-in-a-box doesn't scale as 1/N). Cheers, -Geoff P.S. I'd be happy to forward reprints of these articles. Please just send me a message. -- -Dr. Geoffrey Hutchison Cornell University, Department of Chemistry and Chemical Biology Abrua Group http://abruna.chem.cornell.edu/ From owner-chemistry@ccl.net Thu Dec 7 17:09:01 2006 From: "Ben Shepler bcshepl:emory.edu" To: CCL Subject: CCL: Oscillator strength Message-Id: <-33220-061207164253-12093-IsH6p8pmmCic0hgdCNXfpw]^[server.ccl.net> X-Original-From: Ben Shepler Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed Date: Thu, 7 Dec 2006 16:01:52 -0500 Mime-Version: 1.0 (Apple Message framework v752.3) Sent to CCL by: Ben Shepler [bcshepl---emory.edu] Hi Agalya, You may want to consider the Dalton program package. I believe this program package will allow you to use the Breit-Pauli spin-orbit operator with linear response MCSCF to calculate singlet-triplet oscillator strengths. Dalton is freely distributed and their website is: http:// www.kjemi.uio.no/software/dalton/dalton.html -Ben On Dec 6, 2006, at 8:40 AM, Agalya G agalya81=gmail.com wrote: > Sent to CCL by: "Agalya G" [agalya81(!)gmail.com] > Hello all, > > > I want to calculate oscillator strength value for spin-forbidden > transitions from singlet to triplet excited states. Is there any > method which uses spin-orbit coupling to estimate the oscillator > strength. > > Please give me some suggestions and guidance. > > Thanks, > Agalya > > > > -= This is automatically added to each message by the mailing > script =- > To recover the email address of the author of the message, please > change> Conferences: http://server.ccl.net/chemistry/announcements/ > conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > search)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- > +-+-+ > > > > From owner-chemistry@ccl.net Thu Dec 7 20:14:01 2006 From: "Sengen Sun sengensun _ yahoo.com" To: CCL Subject: CCL: A philosophical question for CCL'ers Message-Id: <-33221-061207201209-7832-GDTdd0/dUA6SHAn0iupE/Q[A]server.ccl.net> X-Original-From: Sengen Sun Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Thu, 7 Dec 2006 17:12:05 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Sengen Sun [sengensun__yahoo.com] A friend disagreed with me by off-line e-mails on that "there is no such a quantum theory that attempts to predict observable properties of a coupound based on observable properties of atoms in the molecule." After exchanging rounds of e-mails, we have agreed that correct statements should be: 1. In some case, the properties of a compound can be predicted from properties of the atoms. 2. In some cases, the properties of a compound cannot be predicted from properties of the atoms. Without the phrase "in some cases", neither of the two statements would be true. __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From owner-chemistry@ccl.net Thu Dec 7 21:18:01 2006 From: "silviu polosan Spol68---yahoo.com" To: CCL Subject: CCL: stability Message-Id: <-33222-061207211720-8160-mxi/Wp1lVFRRLrYvvOKPhw,,server.ccl.net> X-Original-From: "silviu polosan" Date: Thu, 7 Dec 2006 21:17:18 -0500 Sent to CCL by: "silviu polosan" [Spol68^-^yahoo.com] Hi all, Can anyone tell me if, after calculation, some connections (velencies) in the molecule are broken, means that the molecule is instable or it is? Thanks a lot