From owner-chemistry@ccl.net Thu Oct 30 06:53:01 2014 From: "Luca Frediani luca.frediani() uit.no" To: CCL Subject: CCL: NMQC, Troms: 11-15 jan. REGISTRATION DEADLINE EXTENDED Message-Id: <-50661-141030054947-30949-9gb7/NdBnW6V+dBNkavomg||server.ccl.net> X-Original-From: "Luca Frediani" Date: Thu, 30 Oct 2014 05:49:46 -0400 Sent to CCL by: "Luca Frediani" [luca.frediani**uit.no] Dear Collegues, the deadline for registration to the NMQC Conference has been extended to the 20th of December. The conference is dedicated to Real-Space Numerical Methods in Quantum Chemistry and will take place from the 11th to the 15th of January 2015 on bord the Hurtigruten ship MS Midnattsol from Troms to Kirkenes and back (Norway). Conference web site: http://www.ctcc.no/events/conferences/2015/numeric-conference/index.html Confirmed invited speakers: Xavier Andrade (Harvard University, USA) Thomas L Beck (University of Cincinnati, USA) Monica Bugeanu (University of Basel, Switzerland) Thierry Deutsch (INAC, Grenoble, France) Jussi Enkovaara (CSC - IT Center for Science, Espoo, Finland) Heinz-Jrgen Flad ( Technische Universitt Mnchen, Germany) Luigi Genovese (INAC, Grenoble, France) Robert J Harrison (Stoony Brook University, USA) Venera Khoromskaia (Max-Planck-Institute for Mathematics in the Sciences, Leipzig, Germany) Boris Khoromskij (Max-Planck-Institute for Mathematics in the Sciences, Leipzig, Germany) Hideo Sekino (Toyohashi University of Technology, Japan) Seiichiro Ten-No (Kobe University, Japan) Edward Valeev (Virginia Tech, USA) Important note: the conference will take place on a Hurtigruten ship (MS Midnattsol) and the capacity is therefore strictly limited to 50 participants. DFT workshop: prior to NMQC (8-10 January 2015) there will be a DFT workshop in Oslo organized by Prof.~Trygve Helgaker. Those interested can have a look here: http://www.dftoslo.org Correspondence regarding the conference may be addressed to luca.frediani..uit.no We hope to see you in Troms in January! Best regards, Dage Sundholm and Luca Frediani From owner-chemistry@ccl.net Thu Oct 30 08:26:01 2014 From: "Phil Hasnip phil.hasnip:-:york.ac.uk" To: CCL Subject: CCL: use of research ideas without citation Message-Id: <-50662-141030070832-10119-nlPpD2a6OayGFcnrLR8Enw++server.ccl.net> X-Original-From: Phil Hasnip Content-Type: multipart/alternative; boundary=001a11c2b12c3876890506a1e667 Date: Thu, 30 Oct 2014 11:08:25 +0000 MIME-Version: 1.0 Sent to CCL by: Phil Hasnip [phil.hasnip#,#york.ac.uk] --001a11c2b12c3876890506a1e667 Content-Type: text/plain; charset=UTF-8 Dear Tom, I agree it is annoying and I think many of us could cite examples of this > from our own work. In my experience this often arises innocently, with people re-deriving work without being aware that it has been done before. I've had many constructive discussions which started by me writing a polite email to the authors -- in the case of arXiv preprints the authors have almost always been happy to add a citation even when they were completely unaware of my work beforehand, and in several cases it's led to productive collaborations. I've not tried this with published papers, but if the authors were supportive it's possible some journals might even be willing to update the on-line version. Failing this, if you can find something extra to say about these papers in light of your own work then I suggest you write a comment. This immediately gives you another paper, might start a useful dialogue "in print" and raises the profile of both your work and the other authors' -- everybody wins! All the best, Phil Hasnip On 30 October 2014 02:40, Thomas Manz tmanz~~nmsu.edu < owner-chemistry%a%ccl.net> wrote: > Dear Colleagues, > > I've had difficulties recently with some researchers using my research > ideas in their publications without citing me. Given the very tight funding > environment, this has become an especially serious problem, because the > denial of credit for my work is impacting the funding I can receive to > continue my research program. > > I would like to point out the following recent cases: > > 1) T. Bucko, S. Lebegue, J. G. Angyan, and J. Hafner, "Extending the > applicability of the Tkatchenko-Scheffler dispersion correction via > iterative Hirshfeld partitioning," J. Chem. Phys. 141 (2014) 034114. These > researchers used an idea I was the first to propose and use. Specifically, > I was the first to propose and use charge compensated reference atomic ions > in stockholder-type charge partitioning methods such as Density Derived > Electrostatic and Chemical (DDEC) and Iterative Hirshfeld charge > partitioning (T. A. Manz and D. S. Sholl, "Chemically Meaningful Atomic > Charges that Reproduce the Electrostatic Potential in Periodic and > Nonperiodic Materials," J. Chem. Theory Comput. 6 (2010) 2455-2468.). Even > though these researchers used this idea, which I was the first to develop > and use, they did not cite any of my work in their journal article. > > 2) A. J. Misquitta, A. J. Stone, and Farhang Fazeli, "Distributed > multipoles from a robust basis-space implementation of the iterated > stockholder atoms procedure," ArXiv manuscript 1409.5875v1, 2014. These > researchers used an idea I was the first to propose and use. Specifically, > I was the first to propose and use a constraint that enforces exponential > decay of atomic weighting factors for atom tails in stockholder-type charge > partitioning methods such as Iterated Stockholder Atoms (ISA) and Density > Derived Electrostatic and Chemical (DDEC) charge partitioning ((a) T. A. > Manz and D. S. Sholl, "Methods for Computing Accurate Atomic Spin Moments > for Collinear and Noncollinear Magnetism in Periodic and Nonperiodic > Materials," J. Chem. Theory Comput. 7 (2011) 4146-4164, (b) T. A. Manz and > D. S. Sholl, "Improved Atoms-in-Molecule Charge Partitioning Functional for > Simultaneously Reproducing the Electrostatic Potential and Chemical States > in Periodic and Nonperiodic Materials," J. Chem. Theory Comput. 8 (2012) > 2844-2867). Even though these researchers used this idea, which I was the > first to develop and use, they did not cite any of my work in their ArXiv > manuscript. > > It is important that we as a scientific community reward those who are > honest and punish those who are dishonest. > > Sincerely, > > Tom Manz > assistant professor > Chemical & Materials Engineering > New Mexico State University > > -- ----------------------------------------------------------------------------- Dr Phil Hasnip Email: phil.hasnip%a%york.ac.uk Dept of Physics University of York Tel: +44 (0)1904 324624 York YO10 5DD --001a11c2b12c3876890506a1e667 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Tom,

I agree it is annoyi= ng and I think many of us could cite examples of this from our own work. In= my experience this often arises innocently, with people re-deriving work w= ithout being aware that it has been done before. I've had many construc= tive discussions which started by me writing a polite email to the authors = -- in the case of arXiv preprints the authors have almost always been happy= to add a citation even when they were completely unaware of my work before= hand, and in several cases it's led to productive collaborations. I'= ;ve not tried this with published papers, but if the authors were supportiv= e it's possible some journals might even be willing to update the on-li= ne version.

Failing this, if you can find something extra to s= ay about these papers in light of your own work then I suggest you write a = comment. This immediately gives you another paper, might start a useful dia= logue "in print" and raises the profile of both your work and the= other authors' -- everybody wins!

All the best,

Ph= il Hasnip

On 30 October 2014 02:40, Thomas Manz tmanz~~= nmsu.edu <owner-chemistry%a%ccl.net> wrote:
Dear Colleagues,

<= div>I've had difficulties recently with some researchers using my resea= rch ideas in their publications without citing me. Given the very tight fun= ding environment, this has become an especially serious problem, because th= e denial of credit for my work is impacting the funding I can receive to co= ntinue my research program.

I would like to point = out the following recent cases:

1) T. Bucko, S. Le= begue, J. G. Angyan, and J. Hafner, "Extending the applicability of th= e Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partit= ioning," J. Chem. Phys. 141 (2014) 034114. These researchers used an i= dea I was the first to propose and use. Specifically, I was the first to pr= opose and use charge compensated reference atomic ions in stockholder-type = charge partitioning methods such as Density Derived Electrostatic and Chemi= cal (DDEC) and Iterative Hirshfeld charge partitioning (T. A. Manz and D. S= . Sholl, "Chemically Meaningful Atomic Charges that Reproduce the Elec= trostatic Potential in Periodic and Nonperiodic Materials," J. Chem. T= heory Comput. 6 (2010) 2455-2468.). Even though these researchers used this= idea, which I was the first to develop and use, they did not cite any of m= y work in their journal article.

2)=C2=A0A. J. Mis= quitta, A. J. Stone, and Farhang Fazeli, "Distributed multipoles from = a robust basis-space implementation of the iterated stockholder atoms proce= dure,"=C2=A0ArXiv manuscript 1409.5875v1, 2014. These researchers used an idea I was = the first to propose and use.=C2=A0Specifically, I was the first to = propose and use a constraint that enforces exponential decay of atomic weig= hting factors for atom tails in stockholder-type charge partitioning method= s such as Iterated Stockholder Atoms (ISA) and Density Derived Electrostati= c and Chemical (DDEC) charge partitioning=C2=A0((a) T. A. Manz and D. S. Sh= oll, "Methods for Computing Accurate Atomic Spin Moments for Collinear= and Noncollinear Magnetism in Periodic and Nonperiodic Materials," J.= Chem. Theory Comput. 7 (2011) 4146-4164, (b) T. A. Manz and D. S. Sholl, &= quot;Improved Atoms-in-Molecule Charge Partitioning Functional for Simultan= eously Reproducing the Electrostatic Potential and Chemical States in Perio= dic and Nonperiodic Materials," J. Chem. Theory Comput. 8 (2012) 2844-= 2867). Even though these researchers used this idea, which I was the first = to develop and use, they did not cite any of my work in their ArXiv manuscr= ipt.
=
It is important that we as a scientific community rew= ard those who are honest and punish those who are dishonest.
=
Sincerely,

Tom Manz
assis= tant professor
Chemical & Materials Engineering
New= Mexico State University




--
-----------------------= ------------------------------------------------------
Dr Phil Hasnip = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Email: phil.hasnip%a%york.ac.uk
Dept of Phys= ics
University of York =C2=A0 =C2=A0 =C2=A0 =C2=A0Tel: =C2=A0+44 (0)1904= 324624
York YO10 5DD
--001a11c2b12c3876890506a1e667-- From owner-chemistry@ccl.net Thu Oct 30 09:00:00 2014 From: "laxmikanth rao lkjoshiji{:}yahoo.com" To: CCL Subject: CCL: IR peak in DFT Message-Id: <-50663-141030082444-9950-6B+q8iuLoo9qqyczmVCjlw!A!server.ccl.net> X-Original-From: laxmikanth rao Content-Type: multipart/alternative; boundary="----=_Part_265444_1429248323.1414671875988" Date: Thu, 30 Oct 2014 12:24:35 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: laxmikanth rao [lkjoshiji-,-yahoo.com] ------=_Part_265444_1429248323.1414671875988 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Sengupta As your complex having Zn; perform the geometry optimization using the quas= i-relativistic pseudopeotentials of Cu (Hay and Wadt) and a double zeta bas= is set (lanl2dz) and for other atoms 6-31g(d) basis set. Taking the optimized geometry(above); do the freq calcns and compare with e= xptal results Hope this helps with regards Dr J.Laxmikanth RaoComputational Chemistry,IICT,Hyderabad =C2=A0 From: Partha Sengupta anapspsmo^^gmail.com To: "Rao, J.laxmikanth " =20 Sent: Monday, 27 October 2014 12:15 AM Subject: CCL: IR peak in DFT =20 Friends,=C2=A0I am synthesized aoctahedral Zn =E2=80=93water complex (hexa = aqua) complex. The Experimental IR spectra showsa number of peaks within th= e range 3500-300 cm-.1. One strongintensity peak was observed in 2835, 2461= , 2369 and high intensity peak at 2089=C2=A0=C2=A0cm-.1..=C2=A0I perform De= nsity Functionalcalculation of the same complex with B3LYP/6-31g(d) method = with freq keyword. =C2=A0But I found a gross discrepancy of spectraldata in= the region 2900- 1900 cm-1, The computed peak does not showany peak within= the range from 3000 cm-1 10 1750 cm-1. Please explain the fact. Thanking y= ou in advance Partha S. Sengupta --=20 Dr. Partha Sarathi Sengupta Associate Professor Vivekananda Mahavidyalaya, Burdwan ------=_Part_265444_1429248323.1414671875988 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Sengupta

As your complex having Zn; perform the ge= ometry optimization using the quasi-relativistic pseudopeotentials of Cu (H= ay and Wadt) and a double zeta basis set (lanl2dz) and for other atoms 6-31= g(d) basis set.

Takin= g the optimized geometry(above); do the freq calcns and compare with exptal= results

=
Hope this he= lps

with regards

Dr J.Laxmikanth Rao
=
Computational Chem= istry,
IICT,H= yderabad  

From: Partha Sengupta anapspsmo^^gma= il.com <owner-chemistry.!A!.ccl.net>
To: "Rao, J.laxmikanth " <lkjoshiji.!A!.yahoo.com&g= t;
Sent: Monday, 27 O= ctober 2014 12:15 AM
Subject: CCL: IR peak in DFT

Friends,
 I am synthesized a octahedral Zn =E2=80=93water complex (hexa aqua) complex. The Experimental = IR spectra shows a number of peaks within the range 3500-300 cm-.1. One strong intensity peak was observed in 2835, 2461, 2369 and high intensity peak at = 2089   cm-.1..  I perform Density Functional calculation of the same complex with B3LYP/6-31g(d) method with freq keywor= d.  But I found a gross discrepancy of spectra= l data in the region 2900- 1900 cm-1, The computed peak does not s= how any peak within the range from 3000 cm-1 10 1750 cm-1= .
Please explain the fact.
Thanking you in advance
Partha S. Sengupta


--
Dr. Partha Sarathi Sengupta
Associate Profe= ssor
Vivekananda Mahavidyalaya, Burdwan


------=_Part_265444_1429248323.1414671875988-- From owner-chemistry@ccl.net Thu Oct 30 10:08:00 2014 From: "Andreas Klamt klamt]![cosmologic.de" To: CCL Subject: CCL: COSMOlogic announces release of COSMOquick 1.3 Message-Id: <-50664-141030095617-11855-NRYsRkm/Ng46QJeBdKGX1w*o*server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Thu, 30 Oct 2014 14:55:50 +0100 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt**cosmologic.de] COSMOquick is a powerful COSMO-RS based toolbox circumventing the need for costly quantum chemistry calculations. It provides accurate solubility predictions, cocrystal and solvate screening, QSPR descriptors / predictions and much more. A DEMO version is available for download here: http://www.cosmologic.de/support-download/downloads.html New main features of version 1.3: - QSPR builder: Use COSMO-RS descriptors to generate and deploy meaningful quantitative structure property relationship (QSPR) models - Solute backfitting: sigma-profile creation for an unknown or undetermined compound by using only its reference solubilities in different solvents - Determination of Hansen solubility parameters via using predicted solubilities - Extended .cosmo file database for better sigma profile generation Additionally, the following tasks can be carried out with COSMOquick: - Accurate solubility prediction using multiple reference solvents - QSPR predictions using multi-linear regression or random forest based models - Cocrystal & solvate screening, i.e. fast calculations of excess enthalpies to find complementary compounds - Sorption of small molecules in polymers or solvents - ADME property calculations, i.e. different partition coefficients and water solubility - Approximate σ-profiles for use with COSMOtherm For more details and system requirements see www.cosmologic.de/cosmoquick Best regards Andreas -- Prof. Dr. Andreas Klamt CEO / Geschäftsführer COSMOlogic GmbH & Co. KG Imbacher Weg 46 D-51379 Leverkusen, Germany phone +49-2171-731681 fax +49-2171-731689 e-mail klamt%a%cosmologic.de web www.cosmologic.de [University address: Inst. of Physical and Theoretical Chemistry, University of Regensburg] HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt From owner-chemistry@ccl.net Thu Oct 30 10:43:00 2014 From: "Jozsef Csontos jcsontos.lists:+:gmail.com" To: CCL Subject: CCL: use of research ideas without citation Message-Id: <-50665-141030083126-12234-SDvZVsytDiydtjwew10+SA{}server.ccl.net> X-Original-From: Jozsef Csontos Content-Type: multipart/alternative; boundary="------------020503050702020608050801" Date: Thu, 30 Oct 2014 13:31:14 +0100 MIME-Version: 1.0 Sent to CCL by: Jozsef Csontos [jcsontos.lists-.-gmail.com] This is a multi-part message in MIME format. --------------020503050702020608050801 Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 7bit I don't think that this is the right (in every sense of the word) forum for your claims. What about the presumption of innocence and right of defense principle? The appropriate place for such claims should be the comment section of the corresponding journals where the authors listed are also able to response to your opinion. I hope no offense was given, Jozsef On 10/30/2014 03:40 AM, Thomas Manz tmanz~~nmsu.edu wrote: > Dear Colleagues, > > I've had difficulties recently with some researchers using my research > ideas in their publications without citing me. Given the very tight > funding environment, this has become an especially serious problem, > because the denial of credit for my work is impacting the funding I > can receive to continue my research program. > > I would like to point out the following recent cases: > > 1) T. Bucko, S. Lebegue, J. G. Angyan, and J. Hafner, "Extending the > applicability of the Tkatchenko-Scheffler dispersion correction via > iterative Hirshfeld partitioning," J. Chem. Phys. 141 (2014) 034114. > These researchers used an idea I was the first to propose and use. > Specifically, I was the first to propose and use charge compensated > reference atomic ions in stockholder-type charge partitioning methods > such as Density Derived Electrostatic and Chemical (DDEC) and > Iterative Hirshfeld charge partitioning (T. A. Manz and D. S. Sholl, > "Chemically Meaningful Atomic Charges that Reproduce the Electrostatic > Potential in Periodic and Nonperiodic Materials," J. Chem. Theory > Comput. 6 (2010) 2455-2468.). Even though these researchers used this > idea, which I was the first to develop and use, they did not cite any > of my work in their journal article. > > 2) A. J. Misquitta, A. J. Stone, and Farhang Fazeli, "Distributed > multipoles from a robust basis-space implementation of the iterated > stockholder atoms procedure," ArXiv manuscript 1409.5875v1, 2014. > These researchers used an idea I was the first to propose and use. > Specifically, I was the first to propose and use a constraint that > enforces exponential decay of atomic weighting factors for atom tails > in stockholder-type charge partitioning methods such as Iterated > Stockholder Atoms (ISA) and Density Derived Electrostatic and Chemical > (DDEC) charge partitioning ((a) T. A. Manz and D. S. Sholl, "Methods > for Computing Accurate Atomic Spin Moments for Collinear and > Noncollinear Magnetism in Periodic and Nonperiodic Materials," J. > Chem. Theory Comput. 7 (2011) 4146-4164, (b) T. A. Manz and D. S. > Sholl, "Improved Atoms-in-Molecule Charge Partitioning Functional for > Simultaneously Reproducing the Electrostatic Potential and Chemical > States in Periodic and Nonperiodic Materials," J. Chem. Theory Comput. > 8 (2012) 2844-2867). Even though these researchers used this idea, > which I was the first to develop and use, they did not cite any of my > work in their ArXiv manuscript. > > It is important that we as a scientific community reward those who are > honest and punish those who are dishonest. > > Sincerely, > > Tom Manz > assistant professor > Chemical & Materials Engineering > New Mexico State University > --------------020503050702020608050801 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit I don't think that this is the right (in every sense of the word) forum for your claims. What about the presumption of innocence and right of defense principle?

The appropriate place for such claims should be the comment section of the corresponding journals where the authors listed are also able to response to your opinion.

I hope no offense was given,

Jozsef
On 10/30/2014 03:40 AM, Thomas Manz tmanz~~nmsu.edu wrote:
Dear Colleagues,

I've had difficulties recently with some researchers using my research ideas in their publications without citing me. Given the very tight funding environment, this has become an especially serious problem, because the denial of credit for my work is impacting the funding I can receive to continue my research program.

I would like to point out the following recent cases:

1) T. Bucko, S. Lebegue, J. G. Angyan, and J. Hafner, "Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning," J. Chem. Phys. 141 (2014) 034114. These researchers used an idea I was the first to propose and use. Specifically, I was the first to propose and use charge compensated reference atomic ions in stockholder-type charge partitioning methods such as Density Derived Electrostatic and Chemical (DDEC) and Iterative Hirshfeld charge partitioning (T. A. Manz and D. S. Sholl, "Chemically Meaningful Atomic Charges that Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials," J. Chem. Theory Comput. 6 (2010) 2455-2468.). Even though these researchers used this idea, which I was the first to develop and use, they did not cite any of my work in their journal article.

2) A. J. Misquitta, A. J. Stone, and Farhang Fazeli, "Distributed multipoles from a robust basis-space implementation of the iterated stockholder atoms procedure," ArXiv manuscript 1409.5875v1, 2014. These researchers used an idea I was the first to propose and use. Specifically, I was the first to propose and use a constraint that enforces exponential decay of atomic weighting factors for atom tails in stockholder-type charge partitioning methods such as Iterated Stockholder Atoms (ISA) and Density Derived Electrostatic and Chemical (DDEC) charge partitioning ((a) T. A. Manz and D. S. Sholl, "Methods for Computing Accurate Atomic Spin Moments for Collinear and Noncollinear Magnetism in Periodic and Nonperiodic Materials," J. Chem. Theory Comput. 7 (2011) 4146-4164, (b) T. A. Manz and D. S. Sholl, "Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials," J. Chem. Theory Comput. 8 (2012) 2844-2867). Even though these researchers used this idea, which I was the first to develop and use, they did not cite any of my work in their ArXiv manuscript.

It is important that we as a scientific community reward those who are honest and punish those who are dishonest.

Sincerely,

Tom Manz
assistant professor
Chemical & Materials Engineering
New Mexico State University


--------------020503050702020608050801-- From owner-chemistry@ccl.net Thu Oct 30 11:18:01 2014 From: "Abrash, Samuel sabrash-*-richmond.edu" To: CCL Subject: CCL: IR peak in DFT Message-Id: <-50666-141030105030-13363-wXyCtGP3xji3lkSM5J/xXA/a\server.ccl.net> X-Original-From: "Abrash, Samuel" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_A7C78D2AEE62DB40B9CB1ADE9D5990A2011121A2CEquorrarichmon_" Date: Thu, 30 Oct 2014 14:50:22 +0000 MIME-Version: 1.0 Sent to CCL by: "Abrash, Samuel" [sabrash_-_richmond.edu] --_000_A7C78D2AEE62DB40B9CB1ADE9D5990A2011121A2CEquorrarichmon_ Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: base64 SXQgd291bGQgYWxzbyBoZWxwIGlmIHlvdSBjaG9zZSBhIGZ1bmN0aW9uYWwgYmV0dGVyIHN1aXRl ZCB0byB0cmFuc2l0aW9uIG1ldGFscy4gIFRydWhsYXIgcHVibGlzaGVkIGEgY29tcGFyaXNvbiBv ZiBkaWZmZXJlbnQgZnVuY3Rpb25hbHMgZm9yIGhvdyB0aGV5IHBlcmZvcm1lZCB3aXRoIHRyYW5z aXRpb24gbWV0YWxzIGEgZmV3IHllYXJzIGFnby4gIEIzTFlQIGlzIHBvcHVsYXIgYW1vbmcgb3Jn 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Sent to CCL by: ccl{}eike-huebner.de Dear Partha, I dont't think there's much wrong with your calculation. We recently calculated a series of zinc(II), copper(II) and iron(III) complexes starting > from the aqua-complexes and subsequent exchange of water with N-donor ligands. We were not interested in the IR spectra but of course got these results "for free" after the 2nd derivatives. Please find attached a short view of the calculated IR spectrum of Zn(H2O)6: http://www.ivhp.de/files/IR.png DFT functional was B3LYP, the basis set was LACVP* (That's 6-31G* with effective core potential for heavy atoms, as suggested here already), the calculations have been carried out in a polar sovent (dielectric constant 39.1, probe radius 2.47 A). Starting geometry was taken from the Cambridge Crystal Structure database, a crystallized hexaaqua zinc (II) complex (CSD entry: GEDFEA) and the geometry was optimized without any constraints, the final structure is absent of any imaginary frequencies. The calculated spectrum probably looks quite like yours - I don't expect it to differ too much with larger basis sets, better functionals and so on. Of course, you can get (much) better absolute values for the IR frequencies (some functionals are really nice for the calculation of IR spectra at larger basis sets) but probably no significant changes in the whole spectrum. But at the end, you are missing hydrogen bridges to a potential solvent, hydrogen bridges to a second complex (water --- water), the influence of the counter ion, which may also be partly bound to the ligand, partly bound to the metal centre, you suggest an absolute charge of 2.0 while - depending on the counter ion again - it may be slightly less, you may have additional IR bands of crystal water or a solvent from which the complex was precipitated and so on... Best regards, Eike --- "Partha Sengupta anapspsmo^^gmail.com" wrote: > > > Friends, > >  I am synthesized a > octahedral Zn –water complex (hexa aqua) complex. The Experimental > IR spectra shows > a number of peaks within the range 3500-300 cm-.1. One strong > intensity peak was observed in 2835, 2461, 2369 and high intensity peak at > 2089 >   cm-.1.. >  I perform Density Functional > calculation of the same complex with B3LYP/6-31g(d) method with freq keywor> d.  But I found a gross discrepancy of spectral > data in the region 2900- 1900 cm-1, The computed peak does not s> how > any peak within the range from 3000 cm-1 10 1750 cm-1> . > > Please explain the fact. > > Thanking you in advance > > Partha S. Sengupta > > > -- Dr. Partha Sarathi SenguptaAssociate Profe> ssorVivekananda Mahavidyalaya, Burdwan > > From owner-chemistry@ccl.net Thu Oct 30 13:56:01 2014 From: "Shen, Min (NIH/NCATS) E shenmin[#]mail.nih.gov" To: CCL Subject: CCL: IR peak in DFT Message-Id: <-50668-141030112200-9570-r4cIOzpSylnlwozfNx+3iw(-)server.ccl.net> X-Original-From: "Shen, Min (NIH/NCATS) [E]" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_1E16534F69E4D6469C9E273693A1BCF43821686DMLBXV08nihgov_" Date: Thu, 30 Oct 2014 15:21:33 +0000 MIME-Version: 1.0 Sent to CCL by: "Shen, Min (NIH/NCATS) [E]" [shenmin*|*mail.nih.gov] --_000_1E16534F69E4D6469C9E273693A1BCF43821686DMLBXV08nihgov_ Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: base64 QXJlIHlvdSBnb2luZz8gSSB3aWxsIHByb2JhYmx5IGJlIGluIENhbmN1buKApuKApg0KDQpGcm9t OiBvd25lci1jaGVtaXN0cnkrc2hlbm1pbj09bWFpbC5uaWguZ292QGNjbC5uZXQgW21haWx0bzpv d25lci1jaGVtaXN0cnkrc2hlbm1pbj09bWFpbC5uaWguZ292QGNjbC5uZXRdIE9uIEJlaGFsZiBP 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ZXJpZiZxdW90Oztjb2xvcjpibGFjayI+PG86cD4mbmJzcDs8L286cD48L3NwYW4+PC9wPg0KPC9k aXY+DQo8L2Rpdj4NCjwvZGl2Pg0KPC9kaXY+DQo8L2Rpdj4NCjwvYm9keT4NCjwvaHRtbD4NCg== --_000_1E16534F69E4D6469C9E273693A1BCF43821686DMLBXV08nihgov_-- From owner-chemistry@ccl.net Thu Oct 30 14:31:01 2014 From: "Oleg A. Filippov H-Bond^ineos.ac.ru" To: CCL Subject: CCL: IR peak in DFT Message-Id: <-50669-141030113626-20792-d+AWwi+JC4K7+KPGADzFbQ%%server.ccl.net> X-Original-From: "Oleg A. Filippov" Content-Type: multipart/alternative; boundary="------------010000010406000001050806" Date: Thu, 30 Oct 2014 18:36:19 +0300 MIME-Version: 1.0 Sent to CCL by: "Oleg A. Filippov" [H-Bond ~ ineos.ac.ru] This is a multi-part message in MIME format. --------------010000010406000001050806 Content-Type: text/plain; charset=UTF-8; format=flowed Content-Transfer-Encoding: 8bit Dear Friends, Please don't waste your time with computations of Zn aqua complex, you will NEWER get frequencies in 3000-2000 cm-1 range for this molecule. The experimental frequencies are could be from counter ion or impurities. My regards -- Dr. Oleg A. Filippov A.N. Nesmeyanov Institute of Organoelement Compounds, RAS 30.10.2014 15:24, laxmikanth rao lkjoshiji{:}yahoo.com пишет: > Dear Sengupta > > As your complex having Zn; perform the geometry optimization using the > quasi-relativistic pseudopeotentials of Cu (Hay and Wadt) and a double > zeta basis set (lanl2dz) and for other atoms 6-31g(d) basis set. > > Taking the optimized geometry(above); do the freq calcns and compare > with exptal results > > Hope this helps > > with regards > > Dr J.Laxmikanth Rao > Computational Chemistry, > IICT,Hyderabad > > ------------------------------------------------------------------------ > *From:* Partha Sengupta anapspsmo^^gmail.com > *To:* "Rao, J.laxmikanth " > *Sent:* Monday, 27 October 2014 12:15 AM > *Subject:* CCL: IR peak in DFT > > Friends, > I am synthesized a octahedral Zn –water complex (hexa aqua) complex. > The Experimental IR spectra shows a number of peaks within the range > 3500-300 cm^-.1 . One strong intensity peak was observed in 2835, > 2461, 2369 and high intensity peak at 2089 cm^-.1. . ^I perform > Density Functional calculation of the same complex with B3LYP/6-31g(d) > method with freq keyword. But I found a gross discrepancy of spectral > data in the region 2900- 1900 cm^-1 , The computed peak does not show > any peak within the range from 3000 cm^-1 10 1750 cm^-1 . > Please explain the fact. > Thanking you in advance > Partha S. Sengupta > > > -- > Dr. Partha Sarathi Sengupta > Associate Professor > Vivekananda Mahavidyalaya, Burdwan > > --------------010000010406000001050806 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: 8bit
Dear Friends,
Please don't waste your time with computations of Zn aqua complex, you will NEWER get frequencies in 3000-2000 cm-1 range for this molecule.  The experimental frequencies are could be from counter ion or impurities.

My regards
-- 
Dr. Oleg A. Filippov
A.N. Nesmeyanov Institute of
Organoelement Compounds, RAS

30.10.2014 15:24, laxmikanth rao lkjoshiji{:}yahoo.com пишет:
Dear Sengupta

As your complex having Zn; perform the geometry optimization using the quasi-relativistic pseudopeotentials of Cu (Hay and Wadt) and a double zeta basis set (lanl2dz) and for other atoms 6-31g(d) basis set.

Taking the optimized geometry(above); do the freq calcns and compare with exptal results

Hope this helps

with regards

Dr J.Laxmikanth Rao
Computational Chemistry,
IICT,Hyderabad  

From: Partha Sengupta anapspsmo^^gmail.com <owner-chemistry_+_ccl.net>
To: "Rao, J.laxmikanth " <lkjoshiji_+_yahoo.com>
Sent: Monday, 27 October 2014 12:15 AM
Subject: CCL: IR peak in DFT

Friends,
 I am synthesized a octahedral Zn –water complex (hexa aqua) complex. The Experimental IR spectra shows a number of peaks within the range 3500-300 cm-.1. One strong intensity peak was observed in 2835, 2461, 2369 and high intensity peak at 2089   cm-.1..  I perform Density Functional calculation of the same complex with B3LYP/6-31g(d) method with freq keyword.  But I found a gross discrepancy of spectral data in the region 2900- 1900 cm-1, The computed peak does not show any peak within the range from 3000 cm-1 10 1750 cm-1.
Please explain the fact.
Thanking you in advance
Partha S. Sengupta


--
Dr. Partha Sarathi Sengupta
Associate Professor
Vivekananda Mahavidyalaya, Burdwan 





  


--------------010000010406000001050806--


From owner-chemistry@ccl.net Thu Oct 30 22:22:00 2014
From: "Thomas Manz thomasamanz||gmail.com" 
To: CCL
Subject: CCL: use of research ideas without citation
Message-Id: <-50670-141030200302-28443-+tXcGZKh7cLp/NhuYTQEPQ[]server.ccl.net>
X-Original-From: Thomas Manz 
Content-Type: multipart/alternative; boundary=001a11c13e4a1aac800506acb837
Date: Thu, 30 Oct 2014 18:02:56 -0600
MIME-Version: 1.0


Sent to CCL by: Thomas Manz [thomasamanz##gmail.com]
--001a11c13e4a1aac800506acb837
Content-Type: text/plain; charset=UTF-8

Dear Jozsef,

A literature search is an integral part of scientific research.

As far as I'm aware, all peer-review journals have ethical guidelines that
require authors to cite methods and ideas they use in their work that were
first developed by other people. Therefore, there is no such thing as
innocence if authors use an idea or method in their work without citation
that was first developed by other people and described in the peer-reviewed
literature.

If authors are incapable of performing a search for relevant prior
literature, they should find an occupation besides scientific research.

It's not fair to honest and hard-working people to have the system burdened
down by dishonest and/or incompetent people who don't properly cite the
prior literature. It's not fair to honest and hard-working people to have
grant money given to dishonest and/or incompetent people who don't properly
cite the prior literature.

Sincerely,

Tom

On Thu, Oct 30, 2014 at 6:31 AM, Jozsef Csontos jcsontos.lists:+:gmail.com <
owner-chemistry],[ccl.net> wrote:

>  I don't think that this is the right (in every sense of the word) forum
> for your claims. What about the presumption of innocence and right of
> defense principle?
>
> The appropriate place for such claims should be the comment section of the
> corresponding journals where the authors listed are also able to response
> to your opinion.
>
> I hope no offense was given,
>
> Jozsef
>
>  On 10/30/2014 03:40 AM, Thomas Manz tmanz~~nmsu.edu wrote:
>
> Dear Colleagues,
>
>  I've had difficulties recently with some researchers using my research
> ideas in their publications without citing me. Given the very tight funding
> environment, this has become an especially serious problem, because the
> denial of credit for my work is impacting the funding I can receive to
> continue my research program.
>
>  I would like to point out the following recent cases:
>
>  1) T. Bucko, S. Lebegue, J. G. Angyan, and J. Hafner, "Extending the
> applicability of the Tkatchenko-Scheffler dispersion correction via
> iterative Hirshfeld partitioning," J. Chem. Phys. 141 (2014) 034114. These
> researchers used an idea I was the first to propose and use. Specifically,
> I was the first to propose and use charge compensated reference atomic ions
> in stockholder-type charge partitioning methods such as Density Derived
> Electrostatic and Chemical (DDEC) and Iterative Hirshfeld charge
> partitioning (T. A. Manz and D. S. Sholl, "Chemically Meaningful Atomic
> Charges that Reproduce the Electrostatic Potential in Periodic and
> Nonperiodic Materials," J. Chem. Theory Comput. 6 (2010) 2455-2468.). Even
> though these researchers used this idea, which I was the first to develop
> and use, they did not cite any of my work in their journal article.
>
>  2) A. J. Misquitta, A. J. Stone, and Farhang Fazeli, "Distributed
> multipoles from a robust basis-space implementation of the iterated
> stockholder atoms procedure," ArXiv manuscript 1409.5875v1, 2014. These
> researchers used an idea I was the first to propose and use. Specifically,
> I was the first to propose and use a constraint that enforces exponential
> decay of atomic weighting factors for atom tails in stockholder-type charge
> partitioning methods such as Iterated Stockholder Atoms (ISA) and Density
> Derived Electrostatic and Chemical (DDEC) charge partitioning ((a) T. A.
> Manz and D. S. Sholl, "Methods for Computing Accurate Atomic Spin Moments
> for Collinear and Noncollinear Magnetism in Periodic and Nonperiodic
> Materials," J. Chem. Theory Comput. 7 (2011) 4146-4164, (b) T. A. Manz and
> D. S. Sholl, "Improved Atoms-in-Molecule Charge Partitioning Functional for
> Simultaneously Reproducing the Electrostatic Potential and Chemical States
> in Periodic and Nonperiodic Materials," J. Chem. Theory Comput. 8 (2012)
> 2844-2867). Even though these researchers used this idea, which I was the
> first to develop and use, they did not cite any of my work in their ArXiv
> manuscript.
>
>  It is important that we as a scientific community reward those who are
> honest and punish those who are dishonest.
>
>  Sincerely,
>
>  Tom Manz
> assistant professor
> Chemical & Materials Engineering
> New Mexico State University
>
>
>

--001a11c13e4a1aac800506acb837
Content-Type: text/html; charset=UTF-8
Content-Transfer-Encoding: quoted-printable


Dear Jozsef,

A literature search is an =
integral part of scientific research.

As far a=
s I'm aware, all peer-review journals have ethical guidelines that requ=
ire authors to cite methods and ideas they use in their work that were firs=
t developed by other people. Therefore, there is no such thing as innocence=
 if authors use an idea or method in their work without citation that was f=
irst developed by other people and described in the peer-reviewed literatur=
e.

If authors are incapable of performing a search=
 for relevant prior literature, they should find an occupation besides scie=
ntific research.

It's not fair to honest and h=
ard-working people to have the system burdened down by dishonest and/or inc=
ompetent people who don't properly cite the prior literature. It's =
not fair to honest and hard-working people to have grant money given to dis=
honest and/or incompetent people who don't properly cite the prior lite=
rature.

Sincerely,

Tom

On Thu, =
Oct 30, 2014 at 6:31 AM, Jozsef Csontos jcsontos.lists:+:gmail.com <owner-chemistry],[ccl.net> wro=
te:

 =20
   =20
 =20
  

    I don't think that this is the right (in every se=
nse
      of the word) forum for your claims. What about the presumption of
      innocence and right of defense principle?

      

      The appropriate place for such claims should be the comment
      section of the corresponding journals where the authors listed are
      also able to response to your opinion.

    

    I hope no offense was given,

    

      Jozsef

      

    
    
On 10/30/2014 03:40 AM, Thomas Manz
      tmanz~~nmsu.edu wro=
te:

    

    

      
Dear Colleagues,
        


        

        
I've had difficulties recently with some researchers using
          my research ideas in their publications without citing me.
          Given the very tight funding environment, this has become an
          especially serious problem, because the denial of credit for
          my work is impacting the funding I can receive to continue my
          research program.

        


        

        
I would like to point out the following recent cases:

        


        

        
1) T. Bucko, S. Lebegue, J. G. Angyan, and J. Hafner,
          "Extending the applicability of the Tkatchenko-Scheffler
          dispersion correction via iterative Hirshfeld partitioning,"
          J. Chem. Phys. 141 (2014) 034114. These researchers used an
          idea I was the first to propose and use. Specifically, I was
          the first to propose and use charge compensated reference
          atomic ions in stockholder-type charge partitioning methods
          such as Density Derived Electrostatic and Chemical (DDEC) and
          Iterative Hirshfeld charge partitioning (T. A. Manz and D. S.
          Sholl, "Chemically Meaningful Atomic Charges that Reproduce
          the Electrostatic Potential in Periodic and Nonperiodic
          Materials," J. Chem. Theory Comput. 6 (2010) 2455-2468.). Ev=
en
          though these researchers used this idea, which I was the first
          to develop and use, they did not cite any of my work in their
          journal article.

        


        

        
2)=C2=A0A. J. Misquitta, A. J. Stone, and Farhang Fazeli,
          "Distributed multipoles from a robust basis-space
          implementation of the iterated stockholder atoms procedure,"=
=C2=A0ArXiv
            manuscript 1409.5875v1, 2014. These researchers used an idea
            I was the first to propose and use.=C2=A0Specifically, I
          was the first to propose and use a constraint that enforces
          exponential decay of atomic weighting factors for atom tails
          in stockholder-type charge partitioning methods such as
          Iterated Stockholder Atoms (ISA) and Density Derived
          Electrostatic and Chemical (DDEC) charge partitioning=C2=A0((a) T=
.
          A. Manz and D. S. Sholl, "Methods for Computing Accurate
          Atomic Spin Moments for Collinear and Noncollinear Magnetism
          in Periodic and Nonperiodic Materials," J. Chem. Theory
          Comput. 7 (2011) 4146-4164, (b) T. A. Manz and D. S. Sholl,
          "Improved Atoms-in-Molecule Charge Partitioning Functional f=
or
          Simultaneously Reproducing the Electrostatic Potential and
          Chemical States in Periodic and Nonperiodic Materials," J.
          Chem. Theory Comput. 8 (2012) 2844-2867). Even though these
          researchers used this idea, which I was the first to develop
          and use, they did not cite any of my work in their ArXiv
          manuscript.

        

          

        
It is important that we as a scientific community reward
          those who are honest and punish those who are dishonest.

        

        


        

        
Sincerely,

        


        

        
Tom Manz

        
assistant professor

        
Chemical & Materials Engineering

        
New Mexico State University

        


        

      

    

    

  






--001a11c13e4a1aac800506acb837--


From owner-chemistry@ccl.net Thu Oct 30 23:18:00 2014
From: "Adelman, Joshua Lev jla65(0)pitt.edu" 
To: CCL
Subject: CCL: use of research ideas without citation
Message-Id: <-50671-141030231612-5592-WJy+UJoSANc1C++D5LzL0Q[#]server.ccl.net>
X-Original-From: "Adelman, Joshua Lev" 
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Date: Fri, 31 Oct 2014 03:15:59 +0000
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Sent to CCL by: "Adelman, Joshua Lev" [jla65-#-pitt.edu]
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