From owner-chemistry@ccl.net Sat Nov 1 03:43:01 2014 From: "Sebastian Kozuch seb.kozuch###gmail.com" To: CCL Subject: CCL: use of research ideas without citation Message-Id: <-50682-141101033904-3386-4GyjGPRYmQSs2J3RR2gdPQ\a/server.ccl.net> X-Original-From: Sebastian Kozuch Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Sat, 01 Nov 2014 09:38:47 +0200 MIME-Version: 1.0 Sent to CCL by: Sebastian Kozuch [seb.kozuch#,#gmail.com] I agree that this thread is off-topic for CCL, but still it is constructive to discuss it. So here is my experience. Twice something similar happened to my work, where some ideas were "borrowed". In the first case, there was a reference to our paper almost buried between the other references, but they didn't acknowledge that their work was just too similar to ours. We wrote to the authors, and they acted like gentlemen. They accepted that they didn't properly read the paper, wrote a "corrigendum", asked us if we accept it, and immediately published it. I won't say names, but I can assure you that these are excellent and respected researchers that made an honest mistake and corrected it. Second case, I read a paper which was a very nice piece of work, and then I realized why I liked it so much. It was the same stuff we wrote four years before. So again, we contacted the authors, but in this case the answer was certainly not of gentlemen. They told us that they put our reference in the original manuscript, but it disappeared in the published version. Then they accused me of not citing their work (which was not possible, as ours was published before theirs), and of making a mathematical error (which was not an error at all). Mails went back and forth, and they accepted to write a "corrigendum" which didn't make justice to our work (it was something like "some guys did something somehow connected to some stuff in here"). In the end, we wrote to the journal editor, who asked for a referee to make a judgement, and the verdict was that a new corrigendum that really acknowledge our work must be submitted. Again, I won't say names (although I really want to), but I believe these researchers did not act as a scientist should. Long story short, there are good guys and bad guys. It is the work of the journal editor to find a solution when a conflict appears. Most of us understand the frustration it brings, but the answer is not blowing names in the wind, as there are always two sides in the story. Maybe next time we will be the ones accused of plagiarism, and we will like a fair trial. See you again in the next philosophical discussion, Sebastian From owner-chemistry@ccl.net Sat Nov 1 11:53:01 2014 From: "Thomas Manz thomasamanz_-_gmail.com" To: CCL Subject: CCL: use of research ideas without citation Message-Id: <-50683-141101062253-18804-xBcofD9mlksDMLX78CYRxQ a server.ccl.net> X-Original-From: Thomas Manz Content-Type: multipart/alternative; boundary=001a11c2af5cac32da0506c97e0f Date: Sat, 1 Nov 2014 04:22:46 -0600 MIME-Version: 1.0 Sent to CCL by: Thomas Manz [thomasamanz*|*gmail.com] --001a11c2af5cac32da0506c97e0f Content-Type: text/plain; charset=UTF-8 Many thanks to all for your encouraging comments. One of the reasons why I initiated this discussion on CCL is that studies have shown that some people will test boundaries to see what they can get away with. People are very clever. They quickly figure out who will and will not complain to journal editors when research ideas are used without citation. They quickly figure out which journals will force authors to issue a correction in such cases and which will not. They quickly figure out a list of excuses that people are likely to accept. By having this discussion, I've firmly placed myself on the list of people that complain to journal editors and the scientific community when my ideas are used without citation. I've also placed myself on the list of people who do not accept excuses when my research ideas are used without citation. This is intentional and strategic. Studies have shown that students will cheat more on assignments and tests if they believe no one is watching or if they believe the consequences are small or if they believe they can get away with it by offering an excuse. Please don't be too quick to accept an excuse when someone uses your research ideas without citation. Otherwise, you may find yourself continually taken advantage of by unscrupulous people that view you as an easy target. If you never complain to journal editors and if you always accept whatever excuse those who don't cite your work are putting forward, then you are sending them the message that you are an easy target. I encourage each of you to stand up for yourselves. If you are reading a journal article that uses a research idea or method you were the first to propose and use, and the authors don't cite any of your work in their article, write to the authors and ask them to submit a correction. If this does not work, write to the journal editor. If this does not work, write to CCL and share your case with us. If you do this, I believe people will be less likely to use your scientific work without citation. We'll see if this strategy works for me ... Sincerely, Tom Sincerely, Tom On Fri, Oct 31, 2014 at 6:27 AM, Radoslaw Kaminski rkaminski85]_[gmail.com < owner-chemistry!^!ccl.net> wrote: > I fully agree with the answers given in this topic. In case of many papers > being published per day it is sometimes even impossible to get to know > everything being published in the field... I agree with Josh that if it is > not systematic or clearly done on purpose I would first contact the > authors, suggesting that your paper might be also of interest to them. In > my opinion the CCL is not a place for releasing all the frustration to the > public. I should not even be writing this post, but since several such > discussions went through a short comment seems to be necessary. > > Radek > > On 30 October 2014 23:15, Adelman, Joshua Lev jla65(0)pitt.edu < > owner-chemistry,,ccl.net> wrote: > >> Hi Tom, >> >> Perhaps consider posting something at PubPeer (https://pubpeer.com/) >> which centralizes discussions about specific papers and sends the authors a >> notification so that they are aware of the discussion and can comment. >> >> Just my own 2 cents, while I appreciate your frustration, I would also >> allow for the possibility of an genuine mistake. A diplomatic email to an >> author suggesting that they might find a paper interesting and relevant to >> their own research program might be better received than public shaming and >> labeling people as dishonest. At least as a first approach, unless there is >> a systematic pattern from a single group. But to each their own. >> >> Josh >> >> >> >> On October 30, 2014 at 10:56:24 PM, Thomas Manz thomasamanz||gmail.com ( >> owner-chemistry,,ccl.net) wrote: >> >> 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 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 >>> >>> >>> >> > > > -- > ************************************* > Radoslaw Kaminski, Ph.D. Eng. > Postdoctoral Research Associate > Department of Chemistry, University at Buffalo > The State University of New York > 747 Natural Sciences Complex > Buffalo, New York 14260-3000, USA > www.photocrystallography.eu > ************************************* > --001a11c2af5cac32da0506c97e0f Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Many thanks to all for your encouraging comments.

=
One of the reasons why I initiated this discussion on CCL is tha= t studies have shown that some people will test boundaries to see what they= can get away with. People are very clever. They quickly figure out who wil= l and will not complain to journal editors when research ideas are used wit= hout citation. They quickly figure out which journals will force authors to= issue a correction in such cases and which will not. They quickly figure o= ut a list of excuses that people are likely to accept.

=
By having this discussion, I've firmly placed myself on the list o= f people that complain to journal editors and the scientific community when= my ideas are used without citation. I've also placed myself on the lis= t of people who do not accept excuses when my research ideas are used witho= ut citation. This is intentional and strategic.

St= udies have shown that students will cheat more on assignments and tests if = they believe no one is watching or if they believe the consequences are sma= ll or if they believe they can get away with it by offering an excuse.

Please don't be too quick to accept an excuse when= someone uses your research ideas without citation. Otherwise, you may find= yourself continually taken advantage of by unscrupulous people that view y= ou as an easy target. If you never complain to journal editors and if you a= lways accept whatever excuse those who don't cite your work are putting= forward, then you are sending them the message that you are an easy target= .=C2=A0

I encourage each of you to stand up for yo= urselves. If you are reading a journal article that uses a research idea or= method you were the first to propose and use, and the authors don't ci= te any of your work in their article, write to the authors and ask them to = submit a correction. If this does not work, write to the journal editor. If= this does not work, write to CCL and share your case with us. If you do th= is, I believe people will be less likely to use your scientific work withou= t citation.

We'll see if this strategy works f= or me ...

Sincerely,

= Tom=C2=A0

Sincerely,

Tom<= /div>

On Fri= , Oct 31, 2014 at 6:27 AM, Radoslaw Kaminski rkaminski85]_[gmail.com <owner-chemistry!^!ccl.net> w= rote:
I fully agree with= the answers given in this topic. In case of many papers being published pe= r day it is sometimes even impossible to get to know everything being publi= shed in the field... I agree with Josh that if it is not systematic or clea= rly done on purpose I would first contact the authors, suggesting that your= paper might be also of interest to them. In my opinion the CCL is not a pl= ace for releasing all the frustration to the public. I should not even be w= riting this post, but since several such discussions went through a short c= omment seems to be necessary.

Radek

On 30 October 2= 014 23:15, Adelman, Joshua Lev jla65(0)pitt.edu <owner-chemistry,,ccl.net> w= rote:
Hi Tom,

Perhaps consider posting something at PubPeer (https://pubpeer.com/) which centralizes discussi= ons about specific papers and sends the authors a notification so that they= are aware of the discussion and can comment. =C2=A0

Just my own 2 cents, while I appreciate your frustration, I would also all= ow for the possibility of an genuine mistake. A diplomatic email to an author= suggesting that they might find a paper interesting and relevant to their = own research program might be better received than public shaming and label= ing people as dishonest. At least as a first approach, unless there is a systematic pattern from a single gr= oup. But to each their own.=C2=A0

Josh



On October 30, 2014 at 10:56:24 PM, Thomas Manz tho= masamanz||gmail.com (owner-chemistry,= ,ccl.net) wrote:

Dear Jozsef,

A literature search is an integral part of scientific research.

As far as I'm aware, all peer-review journals have ethical guideli= nes that require authors to cite methods and ideas they use in their work t= hat 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 lit= erature, 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 properl= y cite the prior literature. It's not fair to honest and hard-working p= eople 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 thi= nk that this is the right (in every sense of the word) forum for your claim= s. 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 t= o 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 m= y research ideas in their publications without citing me. Given the very ti= ght funding environment, this has become an especially serious problem, bec= ause the denial of credit for my work is impacting the funding I can receive to continue my research pro= gram.

I would like to point out the following recent cases:

1) T. Bucko, S. Lebegue, J. G. Angyan, and J. Hafner, "Exte= nding the applicability of the Tkatchenko-Scheffler dispersion correction v= ia 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 propo= se and use charge compensated reference atomic ions in stockholder-type cha= rge partitioning methods such as Density Derived Electrostatic and Chemical= (DDEC) and Iterative Hirshfeld charge partitioning (T. A. Manz and D. S. Sholl, "Chemically Meaningf= ul Atomic Charges that Reproduce the Electrostatic Potential in Periodic an= d 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 m= y 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 iter= ated stockholder atoms procedure,"=C2=A0ArXiv manuscript 1409.5875v1, 2014. These researchers used an idea I was the first to propo= se 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 M= oments for Collinear and Noncollinear Magnetism in Periodic and Nonperiodic Materials," J. Chem. Theory Comput. 7 (20= 11) 4146-4164, (b) T. A. Manz and D. S. Sholl, "Improved Atoms-in-Mole= cule Charge Partitioning Functional for Simultaneously Reproducing the Elec= trostatic 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 m= anuscript.

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






--
*************************************
Radoslaw Kaminski, Ph.D. E= ng.
Postdoctoral Research Associate
Department of Chemi= stry, University at Buffalo
The State University of New York
747 Natural Sciences Complex=C2=A0
Buffalo, New York 14260-= 3000, USA
*********************= ****************

--001a11c2af5cac32da0506c97e0f-- From owner-chemistry@ccl.net Sat Nov 1 12:28:01 2014 From: "Jan H. Jensen jhjensen_+_chem.ku.dk" To: CCL Subject: CCL: Computational Chemistry Highlights: October issue Message-Id: <-50684-141101065241-21051-NJCERXyXLJgcOr6eoKMvog%a%server.ccl.net> X-Original-From: "Jan H. Jensen" Date: Sat, 1 Nov 2014 06:52:40 -0400 Sent to CCL by: "Jan H. Jensen" [jhjensen^chem.ku.dk] The October issue of Computational Chemistry Highlights is out. CCH is an overlay journal that identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is a free resource run by scientists for scientists. You can read more about it here. Table of content for this issue features contributions from CCH editors Steven Bachrach, David Bowler, and Jan Jensen: Quantum Monte Carlo Benchmark of Exchange-Correlation Functionals for Bulk Water http://www.compchemhighlights.org/2014/10/quantum-monte-carlo-benchmark-of.html INDO/X: A New Semiempirical Method for Excited States of Organic and Biological Molecules http://www.compchemhighlights.org/2014/10/indox-new-semiempirical-method-for.html Tunneling Assists the 1,2-Hydrogen Shift in N-Heterocyclic Carbenes http://www.compchemhighlights.org/2014/10/tunneling-assists-12-hydrogen-shift-in.html The Negative Ion Photoelectron SSpectrum of Cyclopropane-1,2,3-Trione Radical Anion, (CO)3 A Joint Experimental and Computational Study http://www.compchemhighlights.org/2014/10/the-negative-ion-photoelectron-spectrum.html Design and synthesis of the first triply twisted Mbius annulene http://www.compchemhighlights.org/2014/10/design-and-synthesis-of-first-triply.html Competition Between Concerted and Stepwise Dynamics in the Triplet Di--Methane Rearrangement http://www.compchemhighlights.org/2014/10/competition-between-concerted-and.html Interested in more? There are many ways to subscribe to CCH updates. http://www.compchemhighlights.org/p/get-cch-updates.html From owner-chemistry@ccl.net Sat Nov 1 13:03:01 2014 From: "Felipe Pineda pideca55-.-gmail.com" To: CCL Subject: CCL: use of research ideas without citation Message-Id: <-50685-141101072303-23546-qLsWPmA03E5mP1+jlbmL+g**server.ccl.net> X-Original-From: "Felipe Pineda" Date: Sat, 1 Nov 2014 07:23:02 -0400 Sent to CCL by: "Felipe Pineda" [pideca55%a%gmail.com] Hi Tom: With all the pressure from "publish or perish" and the "impact factor" hype (originally a tool for librarians and not a measure of scientific productivity) it does not surprise me that such things happen. Scientific misconduct is not a felony, except if fraud can be demonstrated (before court). Therefore, your claims should be first proved. No problem with making them public. It's your right. Or maybe you should really worry about your reputation, as someone suggested - absolutely ridiculous: are we businessmen,banker, or manager, or are we scientists to care about reputation? What about the editors of the journals the papers were published in? Best, Felipe From owner-chemistry@ccl.net Sat Nov 1 13:37:01 2014 From: "Adam Tenderholt atenderholt-x-gmail.com" To: CCL Subject: CCL:G: cclib v1.3 released Message-Id: <-50686-141101122842-31532-PSdynCfptnDCkWeF/srY3A-*-server.ccl.net> X-Original-From: Adam Tenderholt Content-Type: multipart/alternative; boundary=001a11c2e8f0f1a6c80506ce9af9 Date: Sat, 1 Nov 2014 09:28:15 -0700 MIME-Version: 1.0 Sent to CCL by: Adam Tenderholt [atenderholt#,#gmail.com] --001a11c2e8f0f1a6c80506ce9af9 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable On behalf of the cclib development team, we are pleased to announce the release of cclib 1.3, which is now available for download from http://cclib.github.io. This version includes three new parsers (for NWchem, Psi and QChem), as well as a number of bug fixes and improvements (see below). cclib is an open source library, written in Python, for parsing and interpreting the results of computational chemistry packages. It currently parses output files from ADF, Firefly, GAMESS (US), GAMESS-UK, Gaussian, Jaguar, Molpro, NWChem, ORCA, Psi and QChem. Among other data, cclib extracts: * coordinates and energies * information about geometry optimization * atomic orbital information * molecular orbital information * information on vibrational modes * the results of a TD-DFT calculation * charges and mutlipole moments (For a complete list see http://cclib.github.io/data.html). cclib also provides some calculation methods for interpreting the electronic properties of molecules using analyses such as: * Mulliken and Lowdin population analyses * Overlap population analysis * Calculation of Mayer's bond orders. (For a complete list see http://cclib.github.io/methods.html). For information on how to use cclib, see http://cclib.github.io/tutorial.html If you need help, find a bug, want new features or have any questions, please send an email to our mailing list: https://lists.sourceforge.net/lists/listinfo/cclib-users If your published work uses cclib, please support its development by citing the following article: N. M. O'Boyle, A. L. Tenderholt, K. M. Langner, cclib: a library for package-independent computational chemistry algorithms, J. Comp. Chem. 29 (5), 839-845 (2008)You can also specifically reference the newest stable version of cclib as: Eric Berquist, Karol M. Langner, Noel M. O'Boyle, and Adam L. Tenderholt. Release of cclib version 1.3. 2014. http://dx.doi.org/10.5281/zenodo.12496. Regards,The cclib development team =E2=80=94=E2=80=94=E2=80=94 Major changes since cclib 1.2: * New parser: cclib can now parse NWChem files * New parser: cclib can now parse Psi (versions 3 and 4) files * New parser: cclib can now parse QChem files (by Eric Berquist) * New method Nuclear, currently calculates nuclear repulsion energy * Replace PC-GAMESS tests with Firefly versions * Many bugfixes, thanks to Martin Rahm, Russell Johnson, Matt Ernst and others --001a11c2e8f0f1a6c80506ce9af9 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
On behalf of the cclib development team, we are pleased to= announce the release of cclib 1.3, which is now available for download fro= m http://cclib.github.io. This versi= on includes three new parsers (for NWchem, Psi and QChem), as well as a num= ber of bug fixes and improvements (see below).
cclib is an open source l= ibrary, written in Python, for parsing and interpreting the results of comp= utational chemistry packages. It currently parses output files from ADF, Fi= refly, GAMESS (US), GAMESS-UK, Gaussian, Jaguar, Molpro, NWChem, ORCA, Psi = and QChem.
Among other data, cclib extracts:
=C2=A0 =C2=A0 * coordina= tes and energies=C2=A0 =C2=A0 * information about geometry optimization=C2= =A0 =C2=A0 * atomic orbital information=C2=A0 =C2=A0 * molecular orbital in= formation=C2=A0 =C2=A0 * information on vibrational modes=C2=A0 =C2=A0 * th= e results of a TD-DFT calculation=C2=A0 =C2=A0 * charges and mutlipole mome= nts
(For a complete list see http://cclib.github.io/data.html).
cclib also provides some calcul= ation methods for interpreting the electronic properties of molecules using= analyses such as:
=C2=A0 =C2=A0 * Mulliken and Lowdin population analys= es=C2=A0 =C2=A0 * Overlap population analysis=C2=A0 =C2=A0 * Calculation of= Mayer's bond orders.=C2=A0
(For a complete list see http://cclib.github.io/methods.html).<= br>For information on how to use cclib, see=C2=A0 =C2=A0 http://cclib.github.io/tutorial.html
= If you need help, find a bug, want new features or have any questions, plea= se send an email to our mailing list:=C2=A0 =C2=A0 https://lists.sourceforge.net/= lists/listinfo/cclib-users
If your published work uses cclib, please= support its development by citing the following article:=C2=A0 =C2=A0 N. M= . O'Boyle, A. L. Tenderholt, K. M. Langner, cclib: a library for packag= e-independent computational chemistry algorithms, J. Comp. Chem. 29 (5), 83= 9-845 (2008)You can also specifically reference the newest stable version o= f cclib as:=C2=A0 =C2=A0 Eric Berquist, Karol M. Langner, Noel M. O'Boy= le, and Adam L. Tenderholt. Release of cclib version 1.3. 2014. http://dx.doi.org/10.5281/zenodo.12= 496.
Regards,The cclib development team
=E2=80=94=E2=80=94=E2=80= =94
Major changes since cclib 1.2:=C2=A0 =C2=A0 * New parser: cclib can = now parse NWChem files=C2=A0 =C2=A0 * New parser: cclib can now parse Psi (= versions 3 and 4) files=C2=A0 =C2=A0 * New parser: cclib can now parse QChe= m files (by Eric Berquist)=C2=A0 =C2=A0 * New method Nuclear, currently cal= culates nuclear repulsion energy=C2=A0 =C2=A0 * Replace PC-GAMESS tests wit= h Firefly versions=C2=A0 =C2=A0 * Many bugfixes, thanks to Martin Rahm, Rus= sell Johnson, Matt Ernst and others

--001a11c2e8f0f1a6c80506ce9af9--