From owner-chemistry@ccl.net Tue Sep 1 01:59:01 2015 From: "uekstrom=-=gmail.com uekstrom=-=gmail.com" To: CCL Subject: CCL:G: analytic Coulomb and Exchange integrals for 2-dimensional Gaussian functions confined to a plane Message-Id: <-51641-150901014533-6482-VCM3LvqFtjKCqophItxdlA,+,server.ccl.net> X-Original-From: "uekstrom(~)gmail.com" Content-Type: text/plain; charset=UTF-8 Date: Tue, 1 Sep 2015 07:45:27 +0200 MIME-Version: 1.0 Sent to CCL by: "uekstrom\a/gmail.com" [uekstrom\a/gmail.com] Do you want the 1/r or log(r) form of the interaction? (the latter is the right one when also the electric field is confined to the plane). Regards, Ulf 2015-08-31 22:12 GMT+02:00 Thomas Manz thomasamanz|a|gmail.com : > Dear all, > > In three dimensions, there are analytic formulas for the Coulomb and > Exchange integrals of 3-dimensional Gaussian basis sets. > > For a project, I am trying to locate analytic formulas for the Coulomb and > Exchange integrals of 2-dimensional Gaussian basis sets. These would be for > Gaussian basis functions of the type > > exp(-alpha(X^2 + Y^2)) > > There is no z-coordinate at all, because the problem is two-dimensional. To > re-iterate, the problem is in a two-dimensional x-y plane and no > z-coordinate exists at all. Please note that this has nothing to do with > "slab geometries" (which are three-dimensional constructs) or with a planar > array of atoms (which involve 3-dimensional Gaussian basis sets and > 3-dimensional coordinate systems). The question has to do with Coulomb and > Exchange integration in strictly two-dimensional space such as occurs when > electrons are confined to an infinitely thin plane. > > I have been trying to locate the formulas in the literature with no success > so far. I would be grateful if anyone could provide a reference to analytic > formulas for Coulomb and Exchange integrals of 2-dimensional Gaussian basis > functions confined to a plane. > > Sincerest thanks, > > Tom Manz > assistant professor > Chemical & Materials Engineering > New Mexico State University > email: tmanz],[nmsu.edu From owner-chemistry@ccl.net Tue Sep 1 07:06:01 2015 From: "Dr. Robert Molt Jr. r.molt.chemical.physics+/-gmail.com" To: CCL Subject: CCL: NBO vs Loewdin Charges Message-Id: <-51642-150901010639-29545-MRXDPSQ+It/LBVisNO1wyA-*-server.ccl.net> X-Original-From: "Dr. Robert Molt Jr." Content-Type: multipart/alternative; boundary="------------040304080800010609040406" Date: Tue, 01 Sep 2015 01:06:31 -0400 MIME-Version: 1.0 Sent to CCL by: "Dr. Robert Molt Jr." [r.molt.chemical.physics : gmail.com] This is a multi-part message in MIME format. --------------040304080800010609040406 Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 8bit Atomic charge models are not basis independent; see Chris Cramer's book, chapter 9, p.314. Some models give charges which are consistent with increasing basis set size, some are not, but all depend on the basis. If you have anions, you cannot describe the density correctly without diffuse functions; this is a basis set dependence. Dr. Robert Molt Jr. r.molt.chemical.physics[-]gmail.com On 08/31/2015 11:14 PM, John McKelvey jmmckel(a)gmail.com wrote: > Hello, > > There is a paper from a group in Germany demonstrating essentially > basis set independence of atomic charges.... Terrible to say that > while I remember the paper, and that the method has been installed in > ORCA for the next release, I will have to search for the paper... > just moved from Indiana to Missouri so things are in a bit of disarray. > > Maybe someone has seen this paper? > > > John > > On Mon, Aug 31, 2015 at 5:47 PM, Víctor Luaña Cabal > victor_-_fluor.quimica.uniovi.es > > wrote: > > > Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor ~~ > fluor.quimica.uniovi.es ] > On Mon, Aug 31, 2015 at 04:22:51PM -0400, Jim Kress > jimkress35-x-gmail.com wrote: > > > > Sent to CCL by: "Jim Kress" [jimkress35]-[gmail.com > ] > > Did you use an ECP for Plutonium and if so, was it properly > represented in > > the AIM analysis? > > Jim, > > QTAIM should refer to the all electron density. However there have > been explorations of using ECP valence densities and they can work if > you do it carefully. You can either add the core contributions to the > valence density (it works) or be advise that your electron density is > not complete, so there are properties of the real QTAIM analysis that > can not work. > > For instance, the basins and the topological partition of the full > electron density (rho) is not equivalent if you are using only the > valence component (val-rho). > > However, if the basins are well defined there is no problem in > integrating the valence density within the full electron rho. The same > can be said for the analysis of spin components, and so on. > Using the critic2 code a lot of strange numerical experiments of > this kind can be easily performed. The code also has techniques to > fulfill the valence density with core components. > > Read on critic2 in this ref. > > A. Otero-de-la-Roza et al, Comput phys Commun 182 (2013) 2232--2248 > > An updated version of the code and manual can be found on > > > > > I may look for old work published on this subject, if you are truly > interested. > > Best regards, > Víctor Luaña > -- > . . "In science a person can be convinced by a good argument. > / `' \ That is almost impossible in politics or religion" > /(o)(o)\ (Adapted from Carl Sagan) > /`. \/ .'\ "Lo mediocre es peor que lo bueno, pero también es peor > / '`'` \ que lo malo, porque la mediocridad no es un grado, > es una > | \'`'`/ | actitud" -- Jorge Wasenberg, 2015 > | |'`'`| | (Mediocre is worse than good, but it is also worse than > \/`'`'`'\/ bad, because mediocrity is not a grade, it is an > attitude) > ===(((==)))==================================+========================= > ! Dr.Víctor Luaña, in silico chemist & prof. ! I hate the bureaucracy > ! Departamento de Química Física y Analítica ! imposed by companies to > ! Universidad de Oviedo, 33006-Oviedo, Spain ! which I owe nothing: > ! e-mail: victor(a)fluor.quimica.uniovi.es > ! amazon, ResearchGATE and > ! phone: +34-985-103491 fax: +34-985-103125 > ! the like. > +--------------------------------------------+ > GroupPage : http://azufre.quimica.uniovi.es/ > (being reworked) > > > > -= This is automatically added to each message by the mailing > script =- > E-mail to subscribers: CHEMISTRY/a\ccl.net > or use:> > E-mail to administrators: CHEMISTRY-REQUEST/a\ccl.net > or use> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/> > > > > > -- > John McKelvey > 545 Legacy Pointe Dr > O'Fallon, MO 63376 > 636-294-5302 > jmmckel/a\gmail.com --------------040304080800010609040406 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit Atomic charge models are not basis independent; see Chris Cramer's book, chapter 9, p.314. Some models give charges which are consistent with increasing basis set size, some are not, but all depend on the basis.

If you have anions, you cannot describe the density correctly without diffuse functions; this is a basis set dependence.
Dr. Robert Molt Jr.
r.molt.chemical.physics[-]gmail.com
On 08/31/2015 11:14 PM, John McKelvey jmmckel(a)gmail.com wrote:
Hello,

There is a paper from a group in Germany demonstrating essentially basis set independence of atomic charges....  Terrible to say that while I remember the paper, and that the method has been installed in ORCA for the next release, I will have to search for the paper...  just moved from Indiana to Missouri so things are in a bit of disarray.

Maybe someone has seen this paper?


John
 

On Mon, Aug 31, 2015 at 5:47 PM, Víctor Luaña Cabal victor_-_fluor.quimica.uniovi.es <owner-chemistry/a\ccl.net> wrote:

Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor ~~ fluor.quimica.uniovi.es]
On Mon, Aug 31, 2015 at 04:22:51PM -0400, Jim Kress jimkress35-x-gmail.com wrote:
>
> Sent to CCL by: "Jim Kress" [jimkress35]-[gmail.com]
> Did you use an ECP for Plutonium and if so, was it properly represented in
> the AIM analysis?

Jim,

QTAIM should refer to the all electron density. However there have
been explorations of using ECP valence densities and they can work if
you do it carefully. You can either add the core contributions to the
valence density (it works) or be advise that your electron density is
not complete, so there are properties of the real QTAIM analysis that
can not work.

For instance, the basins and the topological partition of the full
electron density (rho) is not equivalent if you are using only the
valence component (val-rho).

However, if the basins are well defined there is no problem in
integrating the valence density within the full electron rho. The same
can be said for the analysis of spin components, and so on.
Using the critic2 code a lot of strange numerical experiments of
this kind can be easily performed. The code also has techniques to
fulfill the valence density with core components.

Read on critic2 in this ref.

A. Otero-de-la-Roza et al, Comput phys Commun 182 (2013) 2232--2248

An updated version of the code and manual can be found on

<http://azufre.quimica.uniovi.es/software.html#critic2>
<http://schooner.chem.dal.ca/wiki/Critic2>

I may look for old work published on this subject, if you are truly
interested.

Best regards,
             Víctor Luaña
--
     .  .    "In science a person can be convinced by a good argument.
    / `' \   That is almost impossible in politics or religion"
   /(o)(o)\  (Adapted from Carl Sagan)
  /`. \/ .'\  "Lo mediocre es peor que lo bueno, pero también es peor
 /   '`'`   \ que lo malo, porque la mediocridad no es un grado, es una
 |  \'`'`/  | actitud" -- Jorge Wasenberg, 2015
 |  |'`'`|  | (Mediocre is worse than good, but it is also worse than
  \/`'`'`'\/  bad, because mediocrity is not a grade, it is an attitude)
===(((==)))==================================+=========================
! Dr.Víctor Luaña, in silico chemist & prof. ! I hate the bureaucracy
! Departamento de Química Física y Analítica ! imposed by companies to
! Universidad de Oviedo, 33006-Oviedo, Spain ! which I owe nothing:
! e-mail:   victor(a)fluor.quimica.uniovi.es   ! amazon, ResearchGATE and
! phone: +34-985-103491  fax: +34-985-103125 ! the like.
+--------------------------------------------+
 GroupPage : http://azufre.quimica.uniovi.es/
             (being reworked)

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--
John McKelvey
545 Legacy Pointe Dr
O'Fallon, MO 63376
636-294-5302
jmmckel/a\gmail.com

--------------040304080800010609040406-- From owner-chemistry@ccl.net Tue Sep 1 07:41:01 2015 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor]-[fluor.quimica.uniovi.es" To: CCL Subject: CCL: NBO vs Loewdin Charges Message-Id: <-51643-150901020214-8755-ZThP2BQfYlJGtkpeJ/XzLA . server.ccl.net> X-Original-From: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal Content-disposition: inline Content-transfer-encoding: 8BIT Content-type: text/plain; charset=iso-8859-1 Date: Tue, 01 Sep 2015 07:46:17 +0200 MIME-version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor[*]fluor.quimica.uniovi.es] On Mon, Aug 31, 2015 at 10:14:11PM -0500, John McKelvey jmmckel(a)gmail.com wrote: > There is a paper from a group in Germany demonstrating essentially basis > set independence of atomic charges.... Terrible to say that while I > remember the paper, and that the method has been installed in ORCA for the > next release, I will have to search for the paper... just moved from > Indiana to Missouri so things are in a bit of disarray. > > Maybe someone has seen this paper? John, Your description is too generic for me and it is not even clear if you are referring to QTAIM or any other method of ontaining the charges, but the next article (not from a german group) examines the issue: Comparison of direct and flow integration based charge density population analyses by E. fRancisco et al, J Phys Chem A 111 (2007) 12146 Best regards, Víctor Luaña -- . . "In science a person can be convinced by a good argument. / `' \ That is almost impossible in politics or religion" /(o)(o)\ (Adapted from Carl Sagan) /`. \/ .'\ "Lo mediocre es peor que lo bueno, pero también es peor / '`'` \ que lo malo, porque la mediocridad no es un grado, es una | \'`'`/ | actitud" -- Jorge Wasenberg, 2015 | |'`'`| | (Mediocre is worse than good, but it is also worse than \/`'`'`'\/ bad, because mediocrity is not a grade, it is an attitude) ===(((==)))==================================+========================= ! Dr.Víctor Luaña, in silico chemist & prof. ! I hate the bureaucracy ! Departamento de Química Física y Analítica ! imposed by companies to ! Universidad de Oviedo, 33006-Oviedo, Spain ! which I owe nothing: ! e-mail: victor*o*fluor.quimica.uniovi.es ! amazon, ResearchGATE and ! phone: +34-985-103491 fax: +34-985-103125 ! the like. +--------------------------------------------+ GroupPage : http://azufre.quimica.uniovi.es/ (being reworked) From owner-chemistry@ccl.net Tue Sep 1 08:16:01 2015 From: "Jan H Jensen jhjensen]|[chem.ku.dk" To: CCL Subject: CCL: Computational Chemistry Highlights: August issue Message-Id: <-51644-150901052523-1209-ru0WAAqvWX/4MU5BlIEfuA%a%server.ccl.net> X-Original-From: "Jan H Jensen" Date: Tue, 1 Sep 2015 05:25:22 -0400 Sent to CCL by: "Jan H Jensen" [jhjensen,+,chem.ku.dk] The August issue of Computational Chemistry Highlights is out. http://www.compchemhighlights.org/2015_08_01_archive.html 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. Table of content for this issue features contributions from CCH editors Steven Bachrach and Jan Jensen: AFNMR: automated fragmentation quantum mechanical calculation of NMR chemical shifts for biomolecules http://www.compchemhighlights.org/2015/08/afnmr-automated-fragmentation- quantum.html Four Decades of the Chemistry of Planar Hypercoordinate Compounds http://www.compchemhighlights.org/2015/08/four-decades-of-chemistry-of- planar.html Can Density Cumulant Functional Theory Describe Static Correlation Effects? http://www.compchemhighlights.org/2015/08/can-density-cumulant-functional- theory.html Domino Tunneling http://www.compchemhighlights.org/2015/08/domino-tunneling.html A Molecular Nanotube with Three-Dimensional -Conjugation http://www.compchemhighlights.org/2015/08/a-molecular-nanotube-with-three.html Benzene-Fused Azacorannulene Bearing an Internal Nitrogen Atom http://www.compchemhighlights.org/2015/08/benzene-fused-azacorannulene- bearing.html Interested in more? There are many ways to subscribe to CCH updates. http://www.compchemhighlights.org/p/get-cch-updates.html Also, for your daily computational chemistry fix subscribe to Computational Chemistry Daily https://paper.li/janhjensen/1416314690 From owner-chemistry@ccl.net Tue Sep 1 08:51:01 2015 From: "N. Sukumar nagams[#]rpi.edu" To: CCL Subject: CCL: NBO vs Loewdin Charges Message-Id: <-51645-150901082615-25840-cpzOklGBIlSoH3KaWmOgiw * server.ccl.net> X-Original-From: "N. Sukumar" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Tue, 01 Sep 2015 17:56:07 +0530 MIME-Version: 1.0 Sent to CCL by: "N. Sukumar" [nagams(_)rpi.edu] I will take issue with the phrase "accuracy on the [atomic charge] values obtained by different schemes." As others have pointed out, atomic charges in molecules are not physically observable or experimentally measurable quantities that can be "accurately" calculated or reproduced. The question of "accuracy" is related to the purpose for which these charges are to be employed. If the purpose is to reproduce the electrostatic potential (say, for use in a force field), then CHELPG charges give an accurate reproduction of the electrostatic potential. QTAIM charges should not be used to reproduce the electrostatic potential without including the atomic dipoles and higher order multipoles because the QTAIM atoms are not spherical. Including the atomic dipoles and higher order multipoles along with the QTAIM (moonopole) charges results in accurate electrostatic potentials (Whitehead, et al, J. Comp. Chem. 24, 512-529, 2003). The other charge schemes listed are essentially theoretical models that have nothing to do with any physically observable or experimentally measurable quantities. -- N. SUKUMAR Professor & Head, Department of Chemistry Director, Center for Informatics Shiv Nadar University, India On 2015-08-31 19:57, Ambrish K Srivastava ambrishphysics(~)gmail.com wrote: > Sent to CCL by: Ambrish K Srivastava [ambrishphysics~~gmail.com] > Dear Dr. Wang > I am neither much experienced with Loewdin charges nor with ORCA > package. However, the discrepancies observed in the atomic charge > values obtained by different population schemes are very common and > obvious. It is not always easy to comment on the accuracy on the > values obtained by different schemes. Recently, we have studied small > clusters of Rh and Mn noticed that Mulliken assigns negative values to > Mn whereas NBO assigns positive ones. See for e.g. A.K. Srivastava, N. > Misra, Computational and Theoretical Chemistry 1047 (2014) 1–5. > One way to choose the reliable values might be to obtain the agreement > between the charges obtained by two different schemes. In the view of > your results, I would like to suggest to use some other schemes like > Hirshfeld, APT etc. > > On 8/31/15, Xin Wang xwchem85[#]gmail.com > wrote: >> >> Sent to CCL by: "Xin Wang" [xwchem85:gmail.com] >> Dear all, >> >> I was computing charge distribution on a plutonium complex >> with SARC-ZORA basis sets using ORCA program package. For Pu >> atom I found the following trend in charges >> >> Loewdin ---> -0.96 >> Mulliken ---> 1.71 >> NBO ---> 0.95 >> AIM ---> 2.67 >> >> I was wondering why the Loewdin charges are negative in this >> case while all other schemes are predicting positive values? >> Which one of the above schemes is accurate? I would be thankful >> for your valuable inputs. >> >> with kind regards >> >> Xin> >> >> > > > -- > *Ambrish K. Srivastava > CSIR Senior Research Fellow > Department of Physics > University of Lucknow > Lucknow, India-226007* > Google Scholar: http://scholar.google.co.in/citations?user=XTcgp1EAAAAJ > Research Gate: > https://www.researchgate.net/profile/Ambrish_K_Srivastava> To recover the email address of the author of the message, please > change From owner-chemistry@ccl.net Tue Sep 1 10:44:01 2015 From: "Thomas Manz thomasamanz-x-gmail.com" To: CCL Subject: CCL: NBO vs Loewdin Charges Message-Id: <-51646-150901103842-6392-6luLcmXK8k2VadO2OsR0oQ!^!server.ccl.net> X-Original-From: Thomas Manz Content-Type: multipart/alternative; boundary=001a1146f0f85bb4b5051eb081f5 Date: Tue, 1 Sep 2015 08:38:36 -0600 MIME-Version: 1.0 Sent to CCL by: Thomas Manz [thomasamanz]![gmail.com] --001a1146f0f85bb4b5051eb081f5 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable I think what is meant is that if you represent the electron density correctly, the net atomic charges should be independent of the basis set used. Methods that do not satisfy this property (such as Mulliken populations) are non-physical and should be discarded. It is possible to construct atomic population analysis methods in which the atomic populations depend only on the electron and spin density distributions with no explicit basis set dependence. In this latter case, even an experimentally measured electron distribution could be used as input without requiring a "basis set" at all. Sincerely, Tom On Mon, Aug 31, 2015 at 11:06 PM, Dr. Robert Molt Jr. r.molt.chemical.physics+/-gmail.com wrote: > Atomic charge models are not basis independent; see Chris Cramer's book, > chapter 9, p.314. Some models give charges which are consistent with > increasing basis set size, some are not, but all depend on the basis. > > If you have anions, you cannot describe the density correctly without > diffuse functions; this is a basis set dependence. > > Dr. Robert Molt Jr.r.molt.chemical.physics]-[gmail.com > > On 08/31/2015 11:14 PM, John McKelvey jmmckel(a)gmail.com wrote: > > Hello, > > There is a paper from a group in Germany demonstrating essentially basis > set independence of atomic charges.... Terrible to say that while I > remember the paper, and that the method has been installed in ORCA for th= e > next release, I will have to search for the paper... just moved from > Indiana to Missouri so things are in a bit of disarray. > > Maybe someone has seen this paper? > > > John > > > On Mon, Aug 31, 2015 at 5:47 PM, V=C3=ADctor Lua=C3=B1a Cabal > victor_-_fluor.quimica.uniovi.es wrote: > >> >> Sent to CCL by: =3D?iso-8859-1?Q?V=3DEDctor_Lua=3DF1a?=3D Cabal [victor = ~~ >> fluor.quimica.uniovi.es] >> On Mon, Aug 31, 2015 at 04:22:51PM -0400, Jim Kress >> jimkress35-x-gmail.com wrote: >> > >> > Sent to CCL by: "Jim Kress" [jimkress35]-[gmail.com] >> > Did you use an ECP for Plutonium and if so, was it properly represente= d >> in >> > the AIM analysis? >> >> Jim, >> >> QTAIM should refer to the all electron density. However there have >> been explorations of using ECP valence densities and they can work if >> you do it carefully. You can either add the core contributions to the >> valence density (it works) or be advise that your electron density is >> not complete, so there are properties of the real QTAIM analysis that >> can not work. >> >> For instance, the basins and the topological partition of the full >> electron density (rho) is not equivalent if you are using only the >> valence component (val-rho). >> >> However, if the basins are well defined there is no problem in >> integrating the valence density within the full electron rho. The same >> can be said for the analysis of spin components, and so on. >> Using the critic2 code a lot of strange numerical experiments of >> this kind can be easily performed. The code also has techniques to >> fulfill the valence density with core components. >> >> Read on critic2 in this ref. >> >> A. Otero-de-la-Roza et al, Comput phys Commun 182 (2013) 2232--2248 >> >> An updated version of the code and manual can be found on >> >> >> >> >> I may look for old work published on this subject, if you are truly >> interested. >> >> Best regards, >> V=C3=ADctor Lua=C3=B1a >> -- >> . . "In science a person can be convinced by a good argument. >> / `' \ That is almost impossible in politics or religion" >> /(o)(o)\ (Adapted from Carl Sagan) >> /`. \/ .'\ "Lo mediocre es peor que lo bueno, pero tambi=C3=A9n es pe= or >> / '`'` \ que lo malo, porque la mediocridad no es un grado, es una >> | \'`'`/ | actitud" -- Jorge Wasenberg, 2015 >> | |'`'`| | (Mediocre is worse than good, but it is also worse than >> \/`'`'`'\/ bad, because mediocrity is not a grade, it is an attitude) >> =3D=3D=3D(((=3D=3D)))=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D+=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D >> ! Dr.V=C3=ADctor Lua=C3=B1a, in silico chemist & prof. ! I hate the bure= aucracy >> ! Departamento de Qu=C3=ADmica F=C3=ADsica y Anal=C3=ADtica ! imposed by= companies to >> ! Universidad de Oviedo, 33006-Oviedo, Spain ! which I owe nothing: >> ! e-mail: victor(a)fluor.quimica.uniovi.es ! amazon, ResearchGATE an= d >> ! phone: +34-985-103491 fax: +34-985-103125 ! the like. >> +--------------------------------------------+ >> GroupPage : http://azufre.quimica.uniovi.es/ >> (being reworked) >> >> >> >> >> E-mail to subscribers: CHEMISTRY/a\ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST/a\ccl.net or use>> >> >> > > > -- > John McKelvey > 545 Legacy Pointe Dr > O'Fallon, MO 63376 > 636-294-5302 > jmmckel/a\gmail.com > > > --001a1146f0f85bb4b5051eb081f5 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
I think what is meant is that if you represent the electro= n density correctly, the net atomic charges should be independent of the ba= sis set used.
Methods that do not satisfy this property (such as Mullik= en populations) are non-physical and should be discarded.
It is p= ossible to construct atomic population analysis methods in which the atomic= populations depend only on the electron and spin density distributions wit= h no explicit basis set dependence.
In this latter case, even an = experimentally measured electron distribution could be used as input withou= t requiring a "basis set" at all.

Sincer= ely,

Tom


<= br>


On Mon, Aug 31, 2015 at 11:06 PM, Dr. Robert Molt Jr. r.molt.chemical= .physics+/-gmail.com <= ;owner-chemist= ry],[ccl.net> wrote:
=20 =20 =20
Atomic charge models are not basis independent; see Chris Cramer's book, chapter 9, p.314. Some models give charges which are consistent with increasing basis set size, some are not, but all depend on the basis.

If you have anions, you cannot describe the density correctly without diffuse functions; this is a basis set dependence.
Dr. Robert Molt Jr.
r.=
molt.chemical.physics]-[gmail.com
On 08/31/2015 11:14 PM, John McKelvey jmmckel(a)gmail.com wrote:
Hello,

There is a paper from a group in Germany demonstrating essentially basis set independence of atomic charges....=C2=A0 Terrible to say that while I remember the paper, and that the method has been installed in ORCA for the next release, I will have to search for the paper...=C2=A0 just moved from Indiana to Missouri so things are in a bit of disarray.

Maybe someone has seen this paper?


John
=C2=A0


Sent to CCL by: =3D?iso-8859-1?Q?V=3DEDctor_Lua=3DF1a?=3D Cab= al [victor ~~ fluor.quimica.uniovi.es]
On Mon, Aug 31, 2015 at 04:22:51PM -0400, Jim Kress jimkress35-x-gmail.com wrote:
>
> Sent to CCL by: "Jim Kress" [jimkress35]-[gmail.com= ]
> Did you use an ECP for Plutonium and if so, was it properly represented in
> the AIM analysis?

Jim,

QTAIM should refer to the all electron density. However there have
been explorations of using ECP valence densities and they can work if
you do it carefully. You can either add the core contributions to the
valence density (it works) or be advise that your electron density is
not complete, so there are properties of the real QTAIM analysis that
can not work.

For instance, the basins and the topological partition of the full
electron density (rho) is not equivalent if you are using only the
valence component (val-rho).

However, if the basins are well defined there is no problem in
integrating the valence density within the full electron rho. The same
can be said for the analysis of spin components, and so on.
Using the critic2 code a lot of strange numerical experiments of
this kind can be easily performed. The code also has techniques to
fulfill the valence density with core components.

Read on critic2 in this ref.

A. Otero-de-la-Roza et al, Comput phys Commun 182 (2013) 2232--2248

An updated version of the code and manual can be found on

<http://azufre.quimica.uniovi.es= /software.html#critic2>
<http://schooner.chem.dal.ca/wiki/Critic2= >

I may look for old work published on this subject, if you are truly
interested.

Best regards,
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0V=C3=ADct= or Lua=C3=B1a
--
=C2=A0 =C2=A0 =C2=A0.=C2=A0 .=C2=A0 =C2=A0 "In science a= person can be convinced by a good argument.
=C2=A0 =C2=A0 / `' \=C2=A0 =C2=A0That is almost impossibl= e in politics or religion"
=C2=A0 =C2=A0/(o)(o)\=C2=A0 (Adapted from Carl Sagan)
=C2=A0 /`. \/ .'\=C2=A0 "Lo mediocre es peor que lo = bueno, pero tambi=C3=A9n es peor
=C2=A0/=C2=A0 =C2=A0'`'`=C2=A0 =C2=A0\ que lo malo, p= orque la mediocridad no es un grado, es una
=C2=A0|=C2=A0 \'`'`/=C2=A0 | actitud" -- Jorge W= asenberg, 2015
=C2=A0|=C2=A0 |'`'`|=C2=A0 | (Mediocre is worse than = good, but it is also worse than
=C2=A0 \/`'`'`'\/=C2=A0 bad, because mediocrity i= s not a grade, it is an attitude)
=3D=3D=3D(((=3D=3D)))=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D+=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
! Dr.V=C3=ADctor Lua=C3=B1a, in silico chemist & prof. ! = I hate the bureaucracy
! Departamento de Qu=C3=ADmica F=C3=ADsica y Anal=C3=ADtica != imposed by companies to
! Universidad de Oviedo, 33006-Oviedo, Spain ! which I owe nothing:
! e-mail:=C2=A0 =C2=A0victor(a)fluor.quimica= .uniovi.es=C2=A0 =C2=A0! amazon, ResearchGATE and
! phone: +34-985-103491=C2=A0 fax: +34-985-103125 ! the like.
+--------------------------------------------+
=C2=A0GroupPage : http://azufre.quimica.uniovi.es/=
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0(being rework= ed)



--
John McKelvey
545 Legacy Pointe Dr


--001a1146f0f85bb4b5051eb081f5-- From owner-chemistry@ccl.net Tue Sep 1 11:18:01 2015 From: "Irena Efremenko irena.efremenko---weizmann.ac.il" To: CCL Subject: CCL: NBO vs Loewdin Charges Message-Id: <-51647-150901104755-10579-MPQJwYcgF5R2J11wJN7JWQ++server.ccl.net> X-Original-From: Irena Efremenko Content-Language: en-US Content-Type: multipart/signed; boundary="Apple-Mail=_F558B35D-C404-4A99-BF1E-B01ECFAA6987"; protocol="application/pkcs7-signature"; micalg=sha1 Date: Tue, 1 Sep 2015 14:47:44 +0000 MIME-Version: 1.0 Sent to CCL by: Irena Efremenko [irena.efremenko(-)weizmann.ac.il] --Apple-Mail=_F558B35D-C404-4A99-BF1E-B01ECFAA6987 Content-Type: multipart/alternative; boundary="Apple-Mail=_3F189EB7-CE1C-4870-AA36-9191856365BF" --Apple-Mail=_3F189EB7-CE1C-4870-AA36-9191856365BF Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 The initial question is lost in the discussion of technical problems.=20 In my opinion, the answer is that ATOMS IN MOLECULES is not a physical = observable. (corollary: partial atomic charges are not physical = observables.) The partitioning of the electron density according to the = definition of atoms in each specific scheme is what determines atomic = charges, and this can be somewhat arbitrary. For example, in the = Mulliken partitioning scheme the electron density between two bonded = atoms is divided half-and-half, while in QTAIM atoms are divided by = surfaces of zero flux in the gradient vector field of the electron = density. Thus, corresponding charges should be different.=20 Again, the basis set dependence of atomic charges arises from the basis = set dependence of the spatial distribution of the electron density, = especially in the range of diffuse functions. Usually, it influences = calculated charges to a lesser degree than the partitioning scheme. =20 ****** Dr. Irena Efremenko Department of Organic Chemistry Weizmann Institute of Science 76100 Rehovot, Israel Phone: +972 8 9343680 FAX: +972 8 9343029 Email: irena.efremenko+/-weizmann.ac.il ****** > On Sep 1, 2015, at 08:06 , Dr. Robert Molt Jr. = r.molt.chemical.physics+/-gmail.com wrote: >=20 > Atomic charge models are not basis independent; see Chris Cramer's = book, chapter 9, p.314. Some models give charges which are consistent = with increasing basis set size, some are not, but all depend on the = basis. >=20 > If you have anions, you cannot describe the density correctly without = diffuse functions; this is a basis set dependence. > Dr. Robert Molt Jr. > r.molt.chemical.physics]-[gmail.com = > On 08/31/2015 11:14 PM, John McKelvey jmmckel(a)gmail.com wrote: >> Hello, >>=20 >> There is a paper from a group in Germany demonstrating essentially = basis set independence of atomic charges.... Terrible to say that while = I remember the paper, and that the method has been installed in ORCA for = the next release, I will have to search for the paper... just moved = > from Indiana to Missouri so things are in a bit of disarray. >>=20 >> Maybe someone has seen this paper? >>=20 >>=20 >> John >> =20 >>=20 >> On Mon, Aug 31, 2015 at 5:47 PM, V=C3=ADctor Lua=C3=B1a Cabal = victor_-_fluor.quimica.uniovi.es = > wrote: >>=20 >> Sent to CCL by: =3D?iso-8859-1?Q?V=3DEDctor_Lua=3DF1a?=3D Cabal = [victor ~~ fluor.quimica.uniovi.es ] >> On Mon, Aug 31, 2015 at 04:22:51PM -0400, Jim Kress = jimkress35-x-gmail.com wrote: >> > >> > Sent to CCL by: "Jim Kress" [jimkress35]-[gmail.com = ] >> > Did you use an ECP for Plutonium and if so, was it properly = represented in >> > the AIM analysis? >>=20 >> Jim, >>=20 >> QTAIM should refer to the all electron density. However there have >> been explorations of using ECP valence densities and they can work if >> you do it carefully. You can either add the core contributions to the >> valence density (it works) or be advise that your electron density is >> not complete, so there are properties of the real QTAIM analysis that >> can not work. >>=20 >> For instance, the basins and the topological partition of the full >> electron density (rho) is not equivalent if you are using only the >> valence component (val-rho). >>=20 >> However, if the basins are well defined there is no problem in >> integrating the valence density within the full electron rho. The = same >> can be said for the analysis of spin components, and so on. >> Using the critic2 code a lot of strange numerical experiments of >> this kind can be easily performed. The code also has techniques to >> fulfill the valence density with core components. >>=20 >> Read on critic2 in this ref. >>=20 >> A. Otero-de-la-Roza et al, Comput phys Commun 182 (2013) 2232--2248 >>=20 >> An updated version of the code and manual can be found on >>=20 >> > >> > >>=20 >> I may look for old work published on this subject, if you are truly >> interested. >>=20 >> Best regards, >> V=C3=ADctor Lua=C3=B1a >> -- >> . . "In science a person can be convinced by a good = argument. >> / `' \ That is almost impossible in politics or religion" >> /(o)(o)\ (Adapted from Carl Sagan) >> /`. \/ .'\ "Lo mediocre es peor que lo bueno, pero tambi=C3=A9n es = peor >> / '`'` \ que lo malo, porque la mediocridad no es un grado, es = una >> | \'`'`/ | actitud" -- Jorge Wasenberg, 2015 >> | |'`'`| | (Mediocre is worse than good, but it is also worse than >> \/`'`'`'\/ bad, because mediocrity is not a grade, it is an = attitude) >> = =3D=3D=3D(((=3D=3D)))=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D+=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D >> ! Dr.V=C3=ADctor Lua=C3=B1a, in silico chemist & prof. ! I hate the = bureaucracy >> ! Departamento de Qu=C3=ADmica F=C3=ADsica y Anal=C3=ADtica ! imposed = by companies to >> ! Universidad de Oviedo, 33006-Oviedo, Spain ! which I owe nothing: >> ! e-mail: victor(a)fluor.quimica.uniovi.es = ! amazon, ResearchGATE and >> ! phone: +34-985-103491 fax: +34-985-103125 = ! the like. >> +--------------------------------------------+ >> GroupPage : http://azufre.quimica.uniovi.es/ = >> (being reworked) >>=20 >>=20 >>=20 >>=20 >>=20 >> E-mail to subscribers: CHEMISTRY/a\ccl.net = or use:= >>=20 >> E-mail to administrators: CHEMISTRY-REQUEST/a\ccl.net = or use= >>=20= >>=20= >>=20 >> Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ = >>=20= >>=20 >>=20= >>=20= >>=20 >>=20 >>=20 >>=20 >>=20 >>=20 >>=20 >>=20 >>=20 >>=20 >> --=20 >> John McKelvey >> 545 Legacy Pointe Dr >> O'Fallon, MO 63376 >> 636-294-5302 >> jmmckel/a\gmail.com --Apple-Mail=_3F189EB7-CE1C-4870-AA36-9191856365BF Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8
The initial question is lost in the = discussion of technical problems. 

In my opinion, the answer is that ATOMS = IN MOLECULES is not a physical observable. (corollary: partial atomic = charges are not physical observables.) The partitioning of the electron = density according to the definition of atoms in each specific scheme is = what determines atomic charges, and this can be somewhat arbitrary. For = example, in the Mulliken partitioning scheme the electron density = between two bonded atoms is divided half-and-half, while in QTAIM atoms = are divided by surfaces of zero flux in the gradient vector field of the = electron density. Thus, corresponding charges should be = different. 

Again, the basis set dependence of atomic charges arises from = the basis set dependence of the spatial distribution of the electron = density, especially in the range of diffuse functions. Usually, it = influences calculated charges to a lesser degree than the partitioning = scheme.
  
******
Dr. Irena Efremenko
Department of Organic Chemistry
Weizmann = Institute of Science
76100 Rehovot, Israel
Phone: +972 8 9343680
FAX:   +972 8 = 9343029
Email: irena.efremenko+/-weizmann.ac.il
******

On Sep 1, 2015, at 08:06 , Dr. Robert Molt Jr. = r.molt.chemical.physics+/-gmail.com <owner-chemistry+/-ccl.net> wrote:

=20
Atomic charge models are not basis independent; see Chris Cramer's book, chapter 9, p.314. Some models give charges which are consistent with increasing basis set size, some are not, but all depend on the basis.

If you have anions, you cannot describe the density correctly without diffuse functions; this is a basis set dependence.
Dr. Robert Molt Jr.
r.molt.chemical.physic=
s]-[gmail.com
On 08/31/2015 11:14 PM, John McKelvey jmmckel(a)gmail.com = wrote:
Hello,

There is a paper from a group in Germany demonstrating essentially basis set independence of atomic charges....  Terrible to say that while I remember the paper, and that the method has been installed in ORCA for the next release, I will have to search for the paper...  just moved from Indiana = to Missouri so things are in a bit of disarray.

Maybe someone has seen this paper?


John
 

On Mon, Aug 31, 2015 at 5:47 PM, = V=C3=ADctor Lua=C3=B1a Cabal victor_-_fluor.quimica.uniovi.es <owner-chemistry/a\ccl.net> wrote:

Sent to CCL by: =3D?iso-8859-1?Q?V=3DEDctor_Lua=3DF1a?=3D = Cabal [victor ~~ fluor.quimica.uniovi.es]
On Mon, Aug 31, 2015 at 04:22:51PM -0400, Jim Kress jimkress35-x-gmail.com wrote:
>
> Sent to CCL by: "Jim Kress" [jimkress35]-[gmail.com]
> Did you use an ECP for Plutonium and if so, was it properly represented in
> the AIM analysis?

Jim,

QTAIM should refer to the all electron density. However there have
been explorations of using ECP valence densities and they can work if
you do it carefully. You can either add the core contributions to the
valence density (it works) or be advise that your electron density is
not complete, so there are properties of the real QTAIM analysis that
can not work.

For instance, the basins and the topological partition of the full
electron density (rho) is not equivalent if you are using only the
valence component (val-rho).

However, if the basins are well defined there is no problem in
integrating the valence density within the full electron rho. The same
can be said for the analysis of spin components, and so = on.
Using the critic2 code a lot of strange numerical experiments of
this kind can be easily performed. The code also has techniques to
fulfill the valence density with core components.

Read on critic2 in this ref.

A. Otero-de-la-Roza et al, Comput phys Commun 182 (2013) 2232--2248

An updated version of the code and manual can be found on

<http://azufre.quimica.uniovi.es/software.html#critic2> <http://schooner.chem.dal.ca/wiki/Critic2>
=
I may look for old work published on this subject, if you are truly
interested.

Best regards,
            =  V=C3=ADctor Lua=C3=B1a
--
     .  .    "In science a = person can be convinced by a good argument.
    / `' \   That is almost impossible = in politics or religion"
   /(o)(o)\  (Adapted from Carl Sagan)
  /`. \/ .'\  "Lo mediocre es peor que lo bueno, = pero tambi=C3=A9n es peor
 /   '`'`   \ que lo malo, porque = la mediocridad no es un grado, es una
 |  \'`'`/  | actitud" -- Jorge Wasenberg, = 2015
 |  |'`'`|  | (Mediocre is worse than good, = but it is also worse than
  \/`'`'`'\/  bad, because mediocrity is not a = grade, it is an attitude)
= =3D=3D=3D(((=3D=3D)))=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D+=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
! Dr.V=C3=ADctor Lua=C3=B1a, in silico chemist & prof. = ! I hate the bureaucracy
! Departamento de Qu=C3=ADmica F=C3=ADsica y Anal=C3=ADtica = ! imposed by companies to
! Universidad de Oviedo, 33006-Oviedo, Spain ! which I owe nothing:
! e-mail:   victor(a)fluor.quimica.uniovi.es   ! amazon, ResearchGATE and
! phone: +34-985-103491  fax: +34-985-103125 ! the like.
+--------------------------------------------+
 GroupPage : http://azufre.quimica.uniovi.es/
             (being = reworked)


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--
John McKelvey
545 Legacy Pointe Dr
O'Fallon, MO 63376
636-294-5302
jmmckel/a\gmail.com


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Tom On Mon, Aug 31, 2015 at 11:45 PM, uekstrom=-=gmail.com uekstrom=-=gmail.com wrote: > > Sent to CCL by: "uekstrom\a/gmail.com" [uekstrom\a/gmail.com] > Do you want the 1/r or log(r) form of the interaction? (the latter is > the right one when also the electric field is confined to the plane). > > Regards, > Ulf > > 2015-08-31 22:12 GMT+02:00 Thomas Manz thomasamanz|a|gmail.com > : > > Dear all, > > > > In three dimensions, there are analytic formulas for the Coulomb and > > Exchange integrals of 3-dimensional Gaussian basis sets. > > > > For a project, I am trying to locate analytic formulas for the Coulomb > and > > Exchange integrals of 2-dimensional Gaussian basis sets. These would be > for > > Gaussian basis functions of the type > > > > exp(-alpha(X^2 + Y^2)) > > > > There is no z-coordinate at all, because the problem is two-dimensional. > To > > re-iterate, the problem is in a two-dimensional x-y plane and no > > z-coordinate exists at all. Please note that this has nothing to do with > > "slab geometries" (which are three-dimensional constructs) or with a > planar > > array of atoms (which involve 3-dimensional Gaussian basis sets and > > 3-dimensional coordinate systems). The question has to do with Coulomb > and > > Exchange integration in strictly two-dimensional space such as occurs > when > > electrons are confined to an infinitely thin plane. > > > > I have been trying to locate the formulas in the literature with no > success > > so far. I would be grateful if anyone could provide a reference to > analytic > > formulas for Coulomb and Exchange integrals of 2-dimensional Gaussian > basis > > functions confined to a plane. > > > > Sincerest thanks, > > > > Tom Manz > > assistant professor > > Chemical & Materials Engineering > > New Mexico State University > > email: tmanz],[nmsu.edu> > > --001a1147f2aae5ea91051eb0c495 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi Ulf,

The 1/r form of interaction.
Tom

On Mon, Aug 31, 2015 at 11:45 PM, uekstrom=3D-=3Dgmail.com uekstrom=3D-=3Dgmail.com <owner-chemistry]|[ccl.net> wrote:<= br>

Sent to CCL by: "uekstrom\a/gmail.com" [uekstrom\a/gmail.com]
Do you want the 1/r or log(r) form of the interaction? (the latter is
the right one when also the electric field is confined to the plane).

Regards,
Ulf

2015-08-31 22:12 GMT+02:00 Thomas Manz thomasamanz|a|gmail.com
<owner-chemistry() ccl.net>:
> Dear all,
>
> In three dimensions, there are analytic formulas for the Coulomb and > Exchange integrals of 3-dimensional Gaussian basis sets.
>
> For a project, I am trying to locate analytic formulas for the Coulomb= and
> Exchange integrals of 2-dimensional Gaussian basis sets. These would b= e for
> Gaussian basis functions of the type
>
> exp(-alpha(X^2 + Y^2))
>
> There is no z-coordinate at all, because the p= roblem is two-dimensional. To
> re-iterate, the problem is in a two-dimensional x-y plane and no
> z-coordinate exists at all. Please note that this has nothing to do wi= th
> "slab geometries" (which are three-dimensional constructs) o= r with a planar
> array of atoms (which involve 3-dimensional Gaussian basis sets and > 3-dimensional coordinate systems). The question has to do with Coulomb= and
> Exchange integration in strictly two-dimensional space such as occurs = when
> electrons are confined to an infinitely thin plane.
>
> I have been trying to locate the formulas in the literature with no su= ccess
> so far. I would be grateful if anyone could provide a reference to ana= lytic
> formulas for Coulomb and Exchange integrals of 2-dimensional Ga= ussian basis
> functions confined to a plane.
>
> Sincerest thanks,
>
> Tom Manz
> assistant professor
> Chemical & Materials Engineering
> New Mexico State University
> email: tmanz],[nmsu.edu



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--001a1147f2aae5ea91051eb0c495-- From owner-chemistry@ccl.net Tue Sep 1 12:29:01 2015 From: "Gerald Knizia knizia\a/theochem.uni-stuttgart.de" To: CCL Subject: CCL: NBO vs Loewdin Charges Message-Id: <-51649-150901111026-24792-xBz9zx2R/HDps/BgEiTFuQ]^[server.ccl.net> X-Original-From: Gerald Knizia Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="UTF-8" Date: Tue, 01 Sep 2015 11:10:14 -0400 Mime-Version: 1.0 Sent to CCL by: Gerald Knizia [knizia[*]theochem.uni-stuttgart.de] Dear Robert, in this generality saying "all atomic charge models are not basis independent" is not true. It is absolutely possible to make up Hilbert-space partial charge models which have a well-defined basis set limit. See for example the Intrinsic Atomic Orbitals: http://pubs.acs.org/doi/abs/10.1021/ct400687b (yes, this is my paper. I also link to it because I think this could have been what John meant). If anyone is interested in those charges: They can also be computed with IboView (an free, open source program with pre-compiled binaries for Windows and source for linux), which can make simple KS wave functions itself, and otherwise import wave functions from Orca, Turbomole, and Molpro: http://www.iboview.org Best wishes, Gerald On Tue, 2015-09-01 at 01:06 -0400, Dr. Robert Molt Jr. r.molt.chemical.physics+/-gmail.com wrote: > Atomic charge models are not basis independent; see Chris Cramer's > book, chapter 9, p.314. Some models give charges which are consistent > with increasing basis set size, some are not, but all depend on the > basis. > > If you have anions, you cannot describe the density correctly without > diffuse functions; this is a basis set dependence. > Dr. Robert Molt Jr. > r.molt.chemical.physics]-[gmail.com > On 08/31/2015 11:14 PM, John McKelvey jmmckel(a)gmail.com wrote: > > > Hello, > > > > > > There is a paper from a group in Germany demonstrating essentially > > basis set independence of atomic charges.... Terrible to say that > > while I remember the paper, and that the method has been installed > > in ORCA for the next release, I will have to search for the paper... > > just moved from Indiana to Missouri so things are in a bit of > > disarray. > > > > > > Maybe someone has seen this paper? > > > > > > > > John > > > > > > On Mon, Aug 31, 2015 at 5:47 PM, Víctor Luaña Cabal > > victor_-_fluor.quimica.uniovi.es wrote: > > > > Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal > > [victor ~~ fluor.quimica.uniovi.es] > > On Mon, Aug 31, 2015 at 04:22:51PM -0400, Jim Kress > > jimkress35-x-gmail.com wrote: > > > > > > Sent to CCL by: "Jim Kress" [jimkress35]-[gmail.com] > > > Did you use an ECP for Plutonium and if so, was it > > properly represented in > > > the AIM analysis? > > > > Jim, > > > > QTAIM should refer to the all electron density. However > > there have > > been explorations of using ECP valence densities and they > > can work if > > you do it carefully. You can either add the core > > contributions to the > > valence density (it works) or be advise that your electron > > density is > > not complete, so there are properties of the real QTAIM > > analysis that > > can not work. > > > > For instance, the basins and the topological partition of > > the full > > electron density (rho) is not equivalent if you are using > > only the > > valence component (val-rho). > > > > However, if the basins are well defined there is no problem > > in > > integrating the valence density within the full electron > > rho. The same > > can be said for the analysis of spin components, and so on. > > Using the critic2 code a lot of strange numerical > > experiments of > > this kind can be easily performed. The code also has > > techniques to > > fulfill the valence density with core components. > > > > Read on critic2 in this ref. > > > > A. Otero-de-la-Roza et al, Comput phys Commun 182 (2013) > > 2232--2248 > > > > An updated version of the code and manual can be found on > > > > > > > > > > I may look for old work published on this subject, if you > > are truly > > interested. > > > > Best regards, > > Víctor Luaña > > -- > > . . "In science a person can be convinced by a good > > argument. > > / `' \ That is almost impossible in politics or > > religion" > > /(o)(o)\ (Adapted from Carl Sagan) > > /`. \/ .'\ "Lo mediocre es peor que lo bueno, pero > > también es peor > > / '`'` \ que lo malo, porque la mediocridad no es un > > grado, es una > > | \'`'`/ | actitud" -- Jorge Wasenberg, 2015 > > | |'`'`| | (Mediocre is worse than good, but it is also > > worse than > > \/`'`'`'\/ bad, because mediocrity is not a grade, it is > > an attitude) > > ===(((==)))================================== > > +========================= > > ! Dr.Víctor Luaña, in silico chemist & prof. ! I hate the > > bureaucracy > > ! Departamento de Química Física y Analítica ! imposed by > > companies to > > ! Universidad de Oviedo, 33006-Oviedo, Spain ! which I owe > > nothing: > > ! e-mail: victor(a)fluor.quimica.uniovi.es ! amazon, > > ResearchGATE and > > ! phone: +34-985-103491 fax: +34-985-103125 ! the like. > > +--------------------------------------------+ > > GroupPage : http://azufre.quimica.uniovi.es/ > > (being reworked) > > > > > > > > > > E-mail to subscribers: CHEMISTRY/a\ccl.net or use:> > > > E-mail to administrators: CHEMISTRY-REQUEST/a\ccl.net or use> > Conferences: > > http://server.ccl.net/chemistry/announcements/conferences/ > > > > Search Messages: > > http://www.ccl.net/chemistry/searchccl/index.shtml> > > > > > > > > > > > > > -- > > John McKelvey > > 545 Legacy Pointe Dr > > O'Fallon, MO 63376 > > 636-294-5302 > > jmmckel/a\gmail.com > From owner-chemistry@ccl.net Tue Sep 1 13:04:01 2015 From: "John McKelvey jmmckel|,|gmail.com" To: CCL Subject: CCL: NBO vs Loewdin Charges Message-Id: <-51650-150901112939-3479-itSRKv7pqo9GdqlhdUFvjQ::server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=001a1140a8a04a5e25051eb137b3 Date: Tue, 1 Sep 2015 10:29:29 -0500 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel,+,gmail.com] --001a1140a8a04a5e25051eb137b3 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Found the paper... Gerald Knizia, [knizia|theochem.uni-stuttgart.de] "Intrinsic atomic orbitals: An unbiased bridge between quantum theory and chemical concepts" The paper: http://arxiv.org/pdf/1306.6884.pdf Also CM5 and Hirschfelder charges ? John On Tue, Sep 1, 2015 at 9:57 AM, John McKelvey wrote: > I haven't found the paper yet, but for the neutral molecules the charges > varied very, very little with increasing flexibility of basis set and gav= e > comparison with several of the "popular" charge definitions. > > John > > On Tue, Sep 1, 2015 at 12:06 AM, Dr. Robert Molt Jr. > r.molt.chemical.physics+/-gmail.com wrote: > >> Atomic charge models are not basis independent; see Chris Cramer's book, >> chapter 9, p.314. Some models give charges which are consistent with >> increasing basis set size, some are not, but all depend on the basis. >> >> If you have anions, you cannot describe the density correctly without >> diffuse functions; this is a basis set dependence. >> >> Dr. Robert Molt Jr.r.molt.chemical.physics]-[gmail.com >> >> On 08/31/2015 11:14 PM, John McKelvey jmmckel(a)gmail.com wrote: >> >> Hello, >> >> There is a paper from a group in Germany demonstrating essentially basis >> set independence of atomic charges.... Terrible to say that while I >> remember the paper, and that the method has been installed in ORCA for t= he >> next release, I will have to search for the paper... just moved from >> Indiana to Missouri so things are in a bit of disarray. >> >> Maybe someone has seen this paper? >> >> >> John >> >> >> On Mon, Aug 31, 2015 at 5:47 PM, V=C3=ADctor Lua=C3=B1a Cabal >> victor_-_fluor.quimica.uniovi.es wrote: >> >>> >>> Sent to CCL by: =3D?iso-8859-1?Q?V=3DEDctor_Lua=3DF1a?=3D Cabal [victor= ~~ >>> fluor.quimica.uniovi.es] >>> On Mon, Aug 31, 2015 at 04:22:51PM -0400, Jim Kress >>> jimkress35-x-gmail.com wrote: >>> > >>> > Sent to CCL by: "Jim Kress" [jimkress35]-[gmail.com] >>> > Did you use an ECP for Plutonium and if so, was it properly >>> represented in >>> > the AIM analysis? >>> >>> Jim, >>> >>> QTAIM should refer to the all electron density. However there have >>> been explorations of using ECP valence densities and they can work if >>> you do it carefully. You can either add the core contributions to the >>> valence density (it works) or be advise that your electron density is >>> not complete, so there are properties of the real QTAIM analysis that >>> can not work. >>> >>> For instance, the basins and the topological partition of the full >>> electron density (rho) is not equivalent if you are using only the >>> valence component (val-rho). >>> >>> However, if the basins are well defined there is no problem in >>> integrating the valence density within the full electron rho. The same >>> can be said for the analysis of spin components, and so on. >>> Using the critic2 code a lot of strange numerical experiments of >>> this kind can be easily performed. The code also has techniques to >>> fulfill the valence density with core components. >>> >>> Read on critic2 in this ref. >>> >>> A. Otero-de-la-Roza et al, Comput phys Commun 182 (2013) 2232--2248 >>> >>> An updated version of the code and manual can be found on >>> >>> >>> >>> >>> I may look for old work published on this subject, if you are truly >>> interested. >>> >>> Best regards, >>> V=C3=ADctor Lua=C3=B1a >>> -- >>> . . "In science a person can be convinced by a good argument. >>> / `' \ That is almost impossible in politics or religion" >>> /(o)(o)\ (Adapted from Carl Sagan) >>> /`. \/ .'\ "Lo mediocre es peor que lo bueno, pero tambi=C3=A9n es p= eor >>> / '`'` \ que lo malo, porque la mediocridad no es un grado, es una >>> | \'`'`/ | actitud" -- Jorge Wasenberg, 2015 >>> | |'`'`| | (Mediocre is worse than good, but it is also worse than >>> \/`'`'`'\/ bad, because mediocrity is not a grade, it is an attitude= ) >>> =3D=3D=3D(((=3D=3D)))=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D+=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D >>> ! Dr.V=C3=ADctor Lua=C3=B1a, in silico chemist & prof. ! I hate the bur= eaucracy >>> ! Departamento de Qu=C3=ADmica F=C3=ADsica y Anal=C3=ADtica ! imposed b= y companies to >>> ! Universidad de Oviedo, 33006-Oviedo, Spain ! which I owe nothing: >>> ! e-mail: victor(a)fluor.quimica.uniovi.es ! amazon, ResearchGATE >>> and >>> ! phone: +34-985-103491 fax: +34-985-103125 ! the like. >>> +--------------------------------------------+ >>> GroupPage : http://azufre.quimica.uniovi.es/ >>> (being reworked) >>> >>> >>> >>> >>> E-mail to subscribers: CHEMISTRY/a\ccl.net or use:>>> >>> E-mail to administrators: CHEMISTRY-REQUEST/a\ccl.net or use>>> >>> >>> >> >> >> -- >> John McKelvey >> 545 Legacy Pointe Dr >> O'Fallon, MO 63376 >> 636-294-5302 >> jmmckel/a\gmail.com >> >> >> > > > -- > John McKelvey > 545 Legacy Pointe Dr > O'Fallon, MO 63376 > 636-294-5302 > jmmckel|gmail.com > --=20 John McKelvey 545 Legacy Pointe Dr O'Fallon, MO 63376 636-294-5302 jmmckel|gmail.com --001a1140a8a04a5e25051eb137b3 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Found the paper...

=C2=A0Gerald Knizi= a, [knizia|theochem.uni-stuttgart.de]

=
"Intrinsic atomic orbital= s: An unbiased bridge between quantum theory and chemical concepts"


Also CM5 and Hirschfelder charges =C2=A0?

John
<= /div>

On Tue, Sep = 1, 2015 at 9:57 AM, John McKelvey <jmmckel|gmail.com> wrote:=
I haven't foun= d the paper yet, but for the neutral molecules the charges varied very, ver= y little with increasing flexibility of basis set and gave comparison with = several of the "popular" charge definitions.

John

On Tue, Sep 1, 2015 at 12:06 AM, Dr. Robert Molt Jr. r.molt.ch= emical.physics+/-gmail.com <owner-chemistry|ccl.net> wrote:
=20 =20 =20
Atomic charge models are not basis independent; see Chris Cramer's book, chapter 9, p.314. Some models give charges which are consistent with increasing basis set size, some are not, but all depend on the basis.

If you have anions, you cannot describe the density correctly without diffuse functions; this is a basis set dependence.
Dr. Robert Molt Jr.
r.=
molt.chemical.physics]-[gmail.com
On 08/31/2015 11:14 PM, John McKelvey jmmckel(a)gmail.com wrote:
Hello,

There is a paper from a group in Germany demonstrating essentially basis set independence of atomic charges....=C2=A0 Terrible to say that while I remember the paper, and that the method has been installed in ORCA for the next release, I will have to search for the paper...=C2=A0 just moved from Indiana to Missouri so things are in a bit of disarray.

Maybe someone has seen this paper?


John
=C2=A0

On Mon, Aug 31, 2015 at 5:47 PM, V=C3=AD= ctor Lua=C3=B1a Cabal victor_-_fluor.quimica.uniovi.es <owner-chemistry/a\ccl.net> wrote:

Sent to CCL by: =3D?iso-8859-1?Q?V=3DEDctor_Lua=3DF1a?=3D Cab= al [victor ~~ fluor.quimica.uniovi.es]
On Mon, Aug 31, 2015 at 04:22:51PM -0400, Jim Kress jimkress35-x-gmail.com wrote:
>
> Sent to CCL by: "Jim Kress" [jimkress35]-[gmail.com= ]
> Did you use an ECP for Plutonium and if so, was it properly represented in
> the AIM analysis?

Jim,

QTAIM should refer to the all electron density. However there have
been explorations of using ECP valence densities and they can work if
you do it carefully. You can either add the core contributions to the
valence density (it works) or be advise that your electron density is
not complete, so there are properties of the real QTAIM analysis that
can not work.

For instance, the basins and the topological partition of the full
electron density (rho) is not equivalent if you are using only the
valence component (val-rho).

However, if the basins are well defined there is no problem in
integrating the valence density within the full electron rho. The same
can be said for the analysis of spin components, and so on.
Using the critic2 code a lot of strange numerical experiments of
this kind can be easily performed. The code also has techniques to
fulfill the valence density with core components.

Read on critic2 in this ref.

A. Otero-de-la-Roza et al, Comput phys Commun 182 (2013) 2232--2248

An updated version of the code and manual can be found on

<http://azufre.quimica.uniovi.es= /software.html#critic2>
<http://schooner.chem.dal.ca/wiki/Critic2= >

I may look for old work published on this subject, if you are truly
interested.

Best regards,
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0V=C3=ADct= or Lua=C3=B1a
--
=C2=A0 =C2=A0 =C2=A0.=C2=A0 .=C2=A0 =C2=A0 "In science a= person can be convinced by a good argument.
=C2=A0 =C2=A0 / `' \=C2=A0 =C2=A0That is almost impossibl= e in politics or religion"
=C2=A0 =C2=A0/(o)(o)\=C2=A0 (Adapted from Carl Sagan)
=C2=A0 /`. \/ .'\=C2=A0 "Lo mediocre es peor que lo = bueno, pero tambi=C3=A9n es peor
=C2=A0/=C2=A0 =C2=A0'`'`=C2=A0 =C2=A0\ que lo malo, p= orque la mediocridad no es un grado, es una
=C2=A0|=C2=A0 \'`'`/=C2=A0 | actitud" -- Jorge W= asenberg, 2015
=C2=A0|=C2=A0 |'`'`|=C2=A0 | (Mediocre is worse than = good, but it is also worse than
=C2=A0 \/`'`'`'\/=C2=A0 bad, because mediocrity i= s not a grade, it is an attitude)
=3D=3D=3D(((=3D=3D)))=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D+=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
! Dr.V=C3=ADctor Lua=C3=B1a, in silico chemist & prof. ! = I hate the bureaucracy
! Departamento de Qu=C3=ADmica F=C3=ADsica y Anal=C3=ADtica != imposed by companies to
! Universidad de Oviedo, 33006-Oviedo, Spain ! which I owe nothing:
! e-mail:=C2=A0 =C2=A0victor(a)fluor.quimica.uniovi= .es=C2=A0 =C2=A0! amazon, ResearchGATE and
! phone: +34-985-103491=C2=A0 fax: +34-985-103125 ! the like.
+--------------------------------------------+
=C2=A0GroupPage : http://azufre.quimica.uniovi.es/=
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0(being rework= ed)



--
John McKelvey
545 Legacy Pointe Dr




--
John McKelvey
545 Legacy Pointe D= r
O'Fallon, MO 63376
636-294= -5302
jmmckel|gmail.com



--
John McKelvey
545 Legacy Poin= te Dr
O'Fallon, MO 63376
636-294-5302
jmmckel|gmail.com
--001a1140a8a04a5e25051eb137b3-- From owner-chemistry@ccl.net Tue Sep 1 13:38:00 2015 From: "Marcel Swart marcel.swart#icrea.cat" To: CCL Subject: CCL: NBO vs Loewdin Charges Message-Id: <-51651-150901113300-6368-c0YPFdXeAtMJe6UZ9ujdCg.:.server.ccl.net> X-Original-From: Marcel Swart Content-Type: multipart/alternative; boundary="Apple-Mail=_299AE0E7-8C41-428E-A9F8-B49F82EB897D" Date: Tue, 1 Sep 2015 11:33:34 +0200 Mime-Version: 1.0 (Mac OS X Mail 8.2 \(2104\)) Sent to CCL by: Marcel Swart [marcel.swart,+,icrea.cat] --Apple-Mail=_299AE0E7-8C41-428E-A9F8-B49F82EB897D Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 Dear all, I would like to point out a paper from 2004: "Voronoi deformation density (VDD) charges: Assessment of the Mulliken, = Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis", = Guerra, Handgraaf, Baerends, Bickelhaupt, J. Comput. Chem. 2004, 25, = 189, http://dx.doi.org/10.1002/jcc.10351 and depending on the purpose for which you want to use the charges: "A charge analysis derived from an atomic multipole expansion", Swart, = van Duijnen, Snijders, J. Comput. Chem. 2001, 22, 79, = http://dx.doi.org/10.1002/1096-987X(20010115)22:1%3C79::AID-JCC8%3E3.0.CO;= 2-B Marcel > Dear Dr. Wang I am neither much experienced with Loewdin charges nor = with ORCA package. However, the discrepancies observed in the atomic = charge values obtained by different population schemes are very common = and obvious. It is not always easy to comment on the accuracy on the = values obtained by different schemes. Recently, we have studied small = clusters of Rh and Mn noticed that Mulliken assigns negative values to = Mn whereas NBO assigns positive ones. See for e.g. A.K. Srivastava, N. = Misra, Computational and Theoretical Chemistry 1047 (2014) 1=E2=80=935. = One way to choose the reliable values might be to obtain the agreement = between the charges obtained by two different schemes. In the view of = your results, I would like to suggest to use some other schemes like = Hirshfeld, APT etc.=20 >=20 >> Sent to CCL by: "Xin Wang" [xwchem85:gmail.com] >> Dear all, >> I was computing charge distribution on a plutonium complex >> with SARC-ZORA basis sets using ORCA program package. For Pu >> atom I found the following trend in charges >> Loewdin ---> -0.96 >> Mulliken ---> 1.71 >> NBO ---> 0.95 >> AIM ---> 2.67 >> I was wondering why the Loewdin charges are negative in this >> case while all other schemes are predicting positive values? >> Which one of the above schemes is accurate? I would be thankful >> for your valuable inputs. >> with kind regards >> Xin __________________________________________ Prof. Marcel Swart ICREA Research Professor at Inst. Comput. Chem. Catal. (IQCC) Univ. Girona (Spain) Member of Young Academy of Europe www.yacadeuro.org Chair of COST Action CM1305 (ECOSTBio) www.ecostbio.eu Organizer Girona Seminar 2016 www.gironaseminar.com Web http://www.marcelswart.eu vCard addressbook://www.marcelswart.eu/MSwart.vcf --Apple-Mail=_299AE0E7-8C41-428E-A9F8-B49F82EB897D Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8 Dear all,

I would like to point = out a paper from 2004:

"Voronoi deformation = density (VDD) charges: Assessment of the Mulliken, = Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis", = Guerra, Handgraaf, Baerends, Bickelhaupt, J. Comput. Chem. 2004, = 25, 189, http://dx.doi.org/10.1002/jcc.10351

and depending on the purpose for which you want to use the = charges:

"A charge analysis derived from an = atomic multipole expansion", Swart, van Duijnen, Snijders, J. = Comput. Chem. 2001, 22, = 79, http://dx.doi.org/10.1002/1096-987X(20010115)22:1%3C79::AID-JCC8%= 3E3.0.CO;2-B

Marcel

Dear Dr. Wang I am = neither much experienced with Loewdin charges nor with = ORCA package. However, the discrepancies observed in the atomic = charge values obtained by different population schemes are very = common and obvious. It is not always easy to comment on the = accuracy on the values obtained by different schemes. Recently, = we have studied small clusters of Rh and Mn noticed that Mulliken = assigns negative values to Mn whereas NBO assigns positive ones. = See for e.g. A.K. Srivastava, N. Misra, Computational and = Theoretical Chemistry 1047 (2014) 1=E2=80=935. One way to choose = the reliable values might be to obtain the agreement between the = charges obtained by two different schemes. In the view of your = results, I would like to suggest to use some other schemes like = Hirshfeld, APT etc. 

Sent to CCL by: "Xin Wang" = [xwchem85:gmail.com]
Dear all,
I was = computing charge distribution on a plutonium complex
with = SARC-ZORA basis sets using ORCA program package. For Pu
atom= I found the following trend in charges
Loewdin ---> = -0.96
Mulliken ---> 1.71
NBO ---> = 0.95
AIM ---> 2.67
I was wondering why = the Loewdin charges are negative in this
case while all = other schemes are predicting positive values?
Which one of = the above schemes is accurate? I would be thankful
for = your valuable inputs.
with kind regards
Xin
__________________________________________
Prof. Marcel Swart

ICREA = Research Professor at
Inst. Comput. Chem. Catal. (IQCC)
Univ. Girona (Spain)

Member of = Young Academy of Europe
www.yacadeuro.org
Chair of = COST Action CM1305 (ECOSTBio)
www.ecostbio.eu
Organizer Girona Seminar 2016
www.gironaseminar.com

Web
http://www.marcelswart.eu
vCard
addressbook://www.marcelswart.eu/MSwart.vcf

= --Apple-Mail=_299AE0E7-8C41-428E-A9F8-B49F82EB897D-- From owner-chemistry@ccl.net Tue Sep 1 14:13:01 2015 From: "Dr. Robert Molt Jr. r.molt.chemical.physics]*[gmail.com" To: CCL Subject: CCL: NBO vs Loewdin Charges Message-Id: <-51652-150901135100-11052-9tUYFl/1dq0K/v+HOWQWHA**server.ccl.net> X-Original-From: "Dr. Robert Molt Jr." Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Tue, 01 Sep 2015 13:50:45 -0400 MIME-Version: 1.0 Sent to CCL by: "Dr. Robert Molt Jr." [r.molt.chemical.physics~~gmail.com] Can it predict properties accurately of a system composed of fluoride ions and negatively charged oxygens with the STO-3G basis set? Dr. Robert Molt Jr. r.molt.chemical.physics]![gmail.com On 09/01/2015 11:10 AM, Gerald Knizia kniziaa/theochem.uni-stuttgart.de wrote: > Sent to CCL by: Gerald Knizia [knizia[*]theochem.uni-stuttgart.de] > Dear Robert, > in this generality saying "all atomic charge models are not basis > independent" is not true. It is absolutely possible to make up > Hilbert-space partial charge models which have a well-defined basis set > limit. See for example the Intrinsic Atomic Orbitals: > > http://pubs.acs.org/doi/abs/10.1021/ct400687b > > (yes, this is my paper. I also link to it because I think this could > have been what John meant). If anyone is interested in those charges: > They can also be computed with IboView (an free, open source program > with pre-compiled binaries for Windows and source for linux), which can > make simple KS wave functions itself, and otherwise import wave > functions from Orca, Turbomole, and Molpro: > > http://www.iboview.org > > Best wishes, > Gerald > > > On Tue, 2015-09-01 at 01:06 -0400, Dr. Robert Molt Jr. > r.molt.chemical.physics+/-gmail.com wrote: >> Atomic charge models are not basis independent; see Chris Cramer's >> book, chapter 9, p.314. Some models give charges which are consistent >> with increasing basis set size, some are not, but all depend on the >> basis. >> >> If you have anions, you cannot describe the density correctly without >> diffuse functions; this is a basis set dependence. >> Dr. Robert Molt Jr. >> r.molt.chemical.physics]-[gmail.com >> On 08/31/2015 11:14 PM, John McKelvey jmmckel(a)gmail.com wrote: >> >>> Hello, >>> >>> >>> There is a paper from a group in Germany demonstrating essentially >>> basis set independence of atomic charges.... Terrible to say that >>> while I remember the paper, and that the method has been installed >>> in ORCA for the next release, I will have to search for the paper... >>> just moved from Indiana to Missouri so things are in a bit of >>> disarray. >>> >>> >>> Maybe someone has seen this paper? >>> >>> >>> >>> John >>> >>> >>> On Mon, Aug 31, 2015 at 5:47 PM, Víctor Luaña Cabal >>> victor_-_fluor.quimica.uniovi.es wrote: >>> >>> Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal >>> [victor ~~ fluor.quimica.uniovi.es] >>> On Mon, Aug 31, 2015 at 04:22:51PM -0400, Jim Kress >>> jimkress35-x-gmail.com wrote: >>> > >>> > Sent to CCL by: "Jim Kress" [jimkress35]-[gmail.com] >>> > Did you use an ECP for Plutonium and if so, was it >>> properly represented in >>> > the AIM analysis? >>> >>> Jim, >>> >>> QTAIM should refer to the all electron density. However >>> there have >>> been explorations of using ECP valence densities and they >>> can work if >>> you do it carefully. You can either add the core >>> contributions to the >>> valence density (it works) or be advise that your electron >>> density is >>> not complete, so there are properties of the real QTAIM >>> analysis that >>> can not work. >>> >>> For instance, the basins and the topological partition of >>> the full >>> electron density (rho) is not equivalent if you are using >>> only the >>> valence component (val-rho). >>> >>> However, if the basins are well defined there is no problem >>> in >>> integrating the valence density within the full electron >>> rho. The same >>> can be said for the analysis of spin components, and so on. >>> Using the critic2 code a lot of strange numerical >>> experiments of >>> this kind can be easily performed. The code also has >>> techniques to >>> fulfill the valence density with core components. >>> >>> Read on critic2 in this ref. >>> >>> A. Otero-de-la-Roza et al, Comput phys Commun 182 (2013) >>> 2232--2248 >>> >>> An updated version of the code and manual can be found on >>> >>> >>> >>> >>> I may look for old work published on this subject, if you >>> are truly >>> interested. >>> >>> Best regards, >>> Víctor Luaña >>> -- >>> . . "In science a person can be convinced by a good >>> argument. >>> / `' \ That is almost impossible in politics or >>> religion" >>> /(o)(o)\ (Adapted from Carl Sagan) >>> /`. \/ .'\ "Lo mediocre es peor que lo bueno, pero >>> también es peor >>> / '`'` \ que lo malo, porque la mediocridad no es un >>> grado, es una >>> | \'`'`/ | actitud" -- Jorge Wasenberg, 2015 >>> | |'`'`| | (Mediocre is worse than good, but it is also >>> worse than >>> \/`'`'`'\/ bad, because mediocrity is not a grade, it is >>> an attitude) >>> ===(((==)))================================== >>> +========================= >>> ! Dr.Víctor Luaña, in silico chemist & prof. ! I hate the >>> bureaucracy >>> ! Departamento de Química Física y Analítica ! imposed by >>> companies to >>> ! Universidad de Oviedo, 33006-Oviedo, Spain ! which I owe >>> nothing: >>> ! e-mail: victor(a)fluor.quimica.uniovi.es ! amazon, >>> ResearchGATE and >>> ! phone: +34-985-103491 fax: +34-985-103125 ! the like. >>> +--------------------------------------------+ >>> GroupPage : http://azufre.quimica.uniovi.es/ >>> (being reworked) >>> >>> >>> >>> >>> E-mail to subscribers: CHEMISTRY/a\ccl.net or use:> > >>> E-mail to administrators: CHEMISTRY-REQUEST/a\ccl.net or use> > Conferences: >>> http://server.ccl.net/chemistry/announcements/conferences/ >>> >>> Search Messages: >>> http://www.ccl.net/chemistry/searchccl/index.shtml> > >>> >>> >>> >>> >>> >>> -- >>> John McKelvey >>> 545 Legacy Pointe Dr >>> O'Fallon, MO 63376 >>> 636-294-5302 >>> jmmckel/a\gmail.com> > From owner-chemistry@ccl.net Tue Sep 1 15:39:01 2015 From: "Thomas Manz thomasamanz__gmail.com" To: CCL Subject: CCL: NBO vs Loewdin Charges Message-Id: <-51653-150901153727-1434-SoPr1Opz9ie536QCa4oIkw|,|server.ccl.net> X-Original-From: Thomas Manz Content-Type: multipart/alternative; boundary=001a1149c262bc513b051eb4adc8 Date: Tue, 1 Sep 2015 13:37:21 -0600 MIME-Version: 1.0 Sent to CCL by: Thomas Manz [thomasamanz _ gmail.com] --001a1149c262bc513b051eb4adc8 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Irena, You said "the basis set dependence of atomic charges arises from the basis set dependence of the spatial distribution of the electron density". This is only true for charge assignment methods that are functionals of the electron density. It is profoundly violated by Mulliken, Lowden, and other charge assignment methods that have explicit basis set dependence. This is why Mulliken and Lowden charges are not generally considered useful. Tom On Tue, Sep 1, 2015 at 8:47 AM, Irena Efremenko irena.efremenko---weizmann.ac.il wrote: > The initial question is lost in the discussion of technical problems. > > In my opinion, the answer is that ATOMS IN MOLECULES is not a physical > observable. (corollary: partial atomic charges are not physical > observables.) The partitioning of the electron density according to the > definition of atoms in each specific scheme is what determines atomic > charges, and this can be somewhat arbitrary. For example, in the Mulliken > partitioning scheme the electron density between two bonded atoms is > divided half-and-half, while in QTAIM atoms are divided by surfaces of ze= ro > flux in the gradient vector field of the electron density. Thus, > corresponding charges should be different. > > Again, the basis set dependence of atomic charges arises from the basis > set dependence of the spatial distribution of the electron density, > especially in the range of diffuse functions. Usually, it influences > calculated charges to a lesser degree than the partitioning scheme. > > ****** > Dr. Irena Efremenko > Department of Organic Chemistry > Weizmann Institute of Science > 76100 Rehovot, Israel > Phone: +972 8 9343680 > FAX: +972 8 9343029 > Email: irena.efremenko,weizmann.ac.il > ****** > > On Sep 1, 2015, at 08:06 , Dr. Robert Molt Jr. r.molt.chemical.physics+/- > gmail.com wrote: > > Atomic charge models are not basis independent; see Chris Cramer's book, > chapter 9, p.314. Some models give charges which are consistent with > increasing basis set size, some are not, but all depend on the basis. > > If you have anions, you cannot describe the density correctly without > diffuse functions; this is a basis set dependence. > > Dr. Robert Molt Jr.r.molt.chemical.physics]-[gmail.com > > On 08/31/2015 11:14 PM, John McKelvey jmmckel(a)gmail.com wrote: > > Hello, > > There is a paper from a group in Germany demonstrating essentially basis > set independence of atomic charges.... Terrible to say that while I > remember the paper, and that the method has been installed in ORCA for th= e > next release, I will have to search for the paper... just moved from > Indiana to Missouri so things are in a bit of disarray. > > Maybe someone has seen this paper? > > > John > > > On Mon, Aug 31, 2015 at 5:47 PM, V=C3=ADctor Lua=C3=B1a Cabal > victor_-_fluor.quimica.uniovi.es wrote: > >> >> Sent to CCL by: =3D?iso-8859-1?Q?V=3DEDctor_Lua=3DF1a?=3D Cabal [victor = ~~ >> fluor.quimica.uniovi.es] >> On Mon, Aug 31, 2015 at 04:22:51PM -0400, Jim Kress >> jimkress35-x-gmail.com wrote: >> > >> > Sent to CCL by: "Jim Kress" [jimkress35]-[gmail.com] >> > Did you use an ECP for Plutonium and if so, was it properly represente= d >> in >> > the AIM analysis? >> >> Jim, >> >> QTAIM should refer to the all electron density. However there have >> been explorations of using ECP valence densities and they can work if >> you do it carefully. You can either add the core contributions to the >> valence density (it works) or be advise that your electron density is >> not complete, so there are properties of the real QTAIM analysis that >> can not work. >> >> For instance, the basins and the topological partition of the full >> electron density (rho) is not equivalent if you are using only the >> valence component (val-rho). >> >> However, if the basins are well defined there is no problem in >> integrating the valence density within the full electron rho. The same >> can be said for the analysis of spin components, and so on. >> Using the critic2 code a lot of strange numerical experiments of >> this kind can be easily performed. The code also has techniques to >> fulfill the valence density with core components. >> >> Read on critic2 in this ref. >> >> A. Otero-de-la-Roza et al, Comput phys Commun 182 (2013) 2232--2248 >> >> An updated version of the code and manual can be found on >> >> >> >> >> I may look for old work published on this subject, if you are truly >> interested. >> >> Best regards, >> V=C3=ADctor Lua=C3=B1a >> -- >> . . "In science a person can be convinced by a good argument. >> / `' \ That is almost impossible in politics or religion" >> /(o)(o)\ (Adapted from Carl Sagan) >> /`. \/ .'\ "Lo mediocre es peor que lo bueno, pero tambi=C3=A9n es pe= or >> / '`'` \ que lo malo, porque la mediocridad no es un grado, es una >> | \'`'`/ | actitud" -- Jorge Wasenberg, 2015 >> | |'`'`| | (Mediocre is worse than good, but it is also worse than >> \/`'`'`'\/ bad, because mediocrity is not a grade, it is an attitude) >> =3D=3D=3D(((=3D=3D)))=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D+=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D >> ! Dr.V=C3=ADctor Lua=C3=B1a, in silico chemist & prof. ! I hate the bure= aucracy >> ! Departamento de Qu=C3=ADmica F=C3=ADsica y Anal=C3=ADtica ! imposed by= companies to >> ! Universidad de Oviedo, 33006-Oviedo, Spain ! which I owe nothing: >> ! e-mail: victor(a)fluor.quimica.uniovi.es ! amazon, ResearchGATE an= d >> ! phone: +34-985-103491 fax: +34-985-103125 ! the like. >> +--------------------------------------------+ >> GroupPage : http://azufre.quimica.uniovi.es/ >> (being reworked) >> >> >> >> >> >> E-mail to subscribers: CHEMISTRY/a\ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST/a\ccl.net or use>> >> >> >> >> >> >> >> > > > -- > John McKelvey > 545 Legacy Pointe Dr > O'Fallon, MO 63376 > 636-294-5302 > jmmckel/a\gmail.com > > > > --001a1149c262bc513b051eb4adc8 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Irena,

You said "the basis set dependence of atomic charges aris= es from the basis set dependence of the spatial distribution of the electro= n density". This is only true for charge assignment methods that are f= unctionals of the electron density.

It is profoundly violated by Mulliken, Lowden, and other cha= rge assignment methods that have explicit basis set dependence. This is why= Mulliken and Lowden charges are not generally considered useful.

= Tom

On Tue, Sep 1, 2015 at 8:= 47 AM, Irena Efremenko = irena.efremenko---weizmann.ac.il <owner-chemistry%ccl.net>= ; wrote:
The initial question is lost in the discussion of technical= problems.=C2=A0

In my opinion, the answer is that= ATOMS IN MOLECULES is not a physical observable. (corollary: partial atomi= c charges are not physical observables.) The partitioning of the electron d= ensity according to the definition of atoms in each specific scheme is what= determines atomic charges, and this can be somewhat arbitrary. For example= , in the Mulliken partitioning scheme the electron density between two bond= ed atoms is divided half-and-half, while in QTAIM atoms are divided by surf= aces of zero flux in the gradient vector field of the electron density. Thu= s, corresponding charges should be different.=C2=A0

Again, the basis set dependence of atomic charges arises from the basis s= et dependence of the spatial distribution of the electron density, especial= ly in the range of diffuse functions. Usually, it influences calculated cha= rges to a lesser degree than the partitioning scheme.
=C2=A0=C2= =A0
******
Dr. Irena Efremenko
Department of Organic= Chemistry
Weizmann Institute of Science
76100 Rehovot, Israel
Pho= ne: +972 8 9343680
FAX: =C2=A0 +972 8 9343029
Email:=C2= =A0iren= a.efremenko,weizmann.ac.il
******

On Sep 1, 2015, at 08:06 , Dr. Robe= rt Molt Jr. r.molt.chemical.physics+/-gmail.com <owner-chemistry,ccl.net> wrote:

=20
Atomic charge models are not basis independent; see Chris Cramer's book, chapter 9, p.314. Some models give charges which are consistent with increasing basis set size, some are not, but all depend on the basis.

If you have anions, you cannot describe the density correctly without diffuse functions; this is a basis set dependence.
Dr. Robert Molt Jr.
r.=
molt.chemical.physics]-[gmail.com
On 08/31/2015 11:14 PM, John McKelvey jmmckel(a)gmail.com wrote:
Hello,

There is a paper from a group in Germany demonstrating essentially basis set independence of atomic charges....=C2=A0 Terrible to say that while I remember the paper, and that the method has been installed in ORCA for the next release, I will have to search for the paper...=C2=A0 just moved from Indiana to Missouri so things are in a bit of disarray.

Maybe someone has seen this paper?


John
=C2=A0

On Mon, Aug 31, 2015 at 5:47 PM, V=C3=AD= ctor Lua=C3=B1a Cabal victor_-_fluor.quimica.uniovi.es <owner-chemistry/a\ccl.net> wrote:

Sent to CCL by: =3D?iso-8859-1?Q?V=3DEDctor_Lua=3DF1a?=3D Cab= al [victor ~~ fluor.quimica.uniovi.es]
On Mon, Aug 31, 2015 at 04:22:51PM -0400, Jim Kress jimkress35-x-gmail.com wrote:
>
> Sent to CCL by: "Jim Kress" [jimkress35]-[gmail.com]
> Did you use an ECP for Plutonium and if so, was it properly represented in
> the AIM analysis?

Jim,

QTAIM should refer to the all electron density. However there have
been explorations of using ECP valence densities and they can work if
you do it carefully. You can either add the core contributions to the
valence density (it works) or be advise that your electron density is
not complete, so there are properties of the real QTAIM analysis that
can not work.

For instance, the basins and the topological partition of the full
electron density (rho) is not equivalent if you are using only the
valence component (val-rho).

However, if the basins are well defined there is no problem in
integrating the valence density within the full electron rho. The same
can be said for the analysis of spin components, and so on.
Using the critic2 code a lot of strange numerical experiments of
this kind can be easily performed. The code also has techniques to
fulfill the valence density with core components.

Read on critic2 in this ref.

A. Otero-de-la-Roza et al, Comput phys Commun 182 (2013) 2232--2248

An updated version of the code and manual can be found on

<http://azufre.quimica.uniovi.es= /software.html#critic2>
<http://schooner.chem.dal.ca/wiki/Critic2= >

I may look for old work published on this subject, if you are truly
interested.

Best regards,
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0V=C3=ADct= or Lua=C3=B1a
--
=C2=A0 =C2=A0 =C2=A0.=C2=A0 .=C2=A0 =C2=A0 "In science a= person can be convinced by a good argument.
=C2=A0 =C2=A0 / `' \=C2=A0 =C2=A0That is almost impossibl= e in politics or religion"
=C2=A0 =C2=A0/(o)(o)\=C2=A0 (Adapted from Carl Sagan)
=C2=A0 /`. \/ .'\=C2=A0 "Lo mediocre es peor que lo = bueno, pero tambi=C3=A9n es peor
=C2=A0/=C2=A0 =C2=A0'`'`=C2=A0 =C2=A0\ que lo malo, p= orque la mediocridad no es un grado, es una
=C2=A0|=C2=A0 \'`'`/=C2=A0 | actitud" -- Jorge W= asenberg, 2015
=C2=A0|=C2=A0 |'`'`|=C2=A0 | (Mediocre is worse than = good, but it is also worse than
=C2=A0 \/`'`'`'\/=C2=A0 bad, because mediocrity i= s not a grade, it is an attitude)
=3D=3D=3D(((=3D=3D)))=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D+=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
! Dr.V=C3=ADctor Lua=C3=B1a, in silico chemist & prof. ! = I hate the bureaucracy
! Departamento de Qu=C3=ADmica F=C3=ADsica y Anal=C3=ADtica != imposed by companies to
! Universidad de Oviedo, 33006-Oviedo, Spain ! which I owe nothing:
! e-mail:=C2=A0 =C2=A0victor(a)fluor.quimica.uniov= i.es=C2=A0 =C2=A0! amazon, ResearchGATE and
! phone: +34-985-103491=C2=A0 fax: +34-985-103125 ! the like.
+--------------------------------------------+
=C2=A0GroupPage : http://azufre.quimica.uniovi.es/=
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0(being rework= ed)



--
John McKelvey
545 Legacy Pointe Dr


--001a1149c262bc513b051eb4adc8-- From owner-chemistry@ccl.net Tue Sep 1 16:29:01 2015 From: "Gerald Knizia knizia__theochem.uni-stuttgart.de" To: CCL Subject: CCL: NBO vs Loewdin Charges Message-Id: <-51654-150901162449-23268-3KlqE70DYSw7prTvFdNVUw]![server.ccl.net> X-Original-From: Gerald Knizia Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="UTF-8" Date: Tue, 01 Sep 2015 16:24:38 -0400 Mime-Version: 1.0 Sent to CCL by: Gerald Knizia [knizia()theochem.uni-stuttgart.de] Dear Robert, sorry, but this question is completely beside the point. Of course no method can predict anything accurately if you use a horribly inadequate basis set[1]. However, as Susi pointed out, many Hilbert space partial charge assignment methods (in particular both Mulliken and Löwdin charges) contain an unphysical dependence on the basis set, which makes their values arbitrary also when using perfectly adequate basis sets. Mulliken and Löwdin charges have no basis set limit! And *this* kind of basis set dependence---which is what people speak about when talking about the problematic basis set dependence of partial charge methods---is absolutely avoidable. Best wishes, Gerald [1] And just for the record: No one should ever use STO-3G for anything. Not because it is a minimal basis set, but because it very, very bad minimal basis set. On Tue, 2015-09-01 at 13:50 -0400, Dr. Robert Molt Jr. r.molt.chemical.physics]*[gmail.com wrote: > Sent to CCL by: "Dr. Robert Molt Jr." [r.molt.chemical.physics~~gmail.com] > Can it predict properties accurately of a system composed of fluoride > ions and negatively charged oxygens with the STO-3G basis set? > > Dr. Robert Molt Jr. > r.molt.chemical.physics|*|gmail.com > > On 09/01/2015 11:10 AM, Gerald Knizia kniziaa/theochem.uni-stuttgart.de > wrote: > > Sent to CCL by: Gerald Knizia [knizia[*]theochem.uni-stuttgart.de] > > Dear Robert, > > in this generality saying "all atomic charge models are not basis > > independent" is not true. It is absolutely possible to make up > > Hilbert-space partial charge models which have a well-defined basis set > > limit. See for example the Intrinsic Atomic Orbitals: > > > > http://pubs.acs.org/doi/abs/10.1021/ct400687b > > > > (yes, this is my paper. I also link to it because I think this could > > have been what John meant). If anyone is interested in those charges: > > They can also be computed with IboView (an free, open source program > > with pre-compiled binaries for Windows and source for linux), which can > > make simple KS wave functions itself, and otherwise import wave > > functions from Orca, Turbomole, and Molpro: > > > > http://www.iboview.org > > > > Best wishes, > > Gerald > > > > > > On Tue, 2015-09-01 at 01:06 -0400, Dr. Robert Molt Jr. > > r.molt.chemical.physics+/-gmail.com wrote: > >> Atomic charge models are not basis independent; see Chris Cramer's > >> book, chapter 9, p.314. Some models give charges which are consistent > >> with increasing basis set size, some are not, but all depend on the > >> basis. > >> > >> If you have anions, you cannot describe the density correctly without > >> diffuse functions; this is a basis set dependence. > >> Dr. Robert Molt Jr. > >> r.molt.chemical.physics]-[gmail.com > >> On 08/31/2015 11:14 PM, John McKelvey jmmckel(a)gmail.com wrote: > >> > >>> Hello, > >>> > >>> > >>> There is a paper from a group in Germany demonstrating essentially > >>> basis set independence of atomic charges.... Terrible to say that > >>> while I remember the paper, and that the method has been installed > >>> in ORCA for the next release, I will have to search for the paper... > >>> just moved from Indiana to Missouri so things are in a bit of > >>> disarray. > >>> > >>> > >>> Maybe someone has seen this paper? > >>> > >>> > >>> > >>> John > >>> > >>> > >>> On Mon, Aug 31, 2015 at 5:47 PM, Víctor Luaña Cabal > >>> victor_-_fluor.quimica.uniovi.es wrote: > >>> > >>> Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal > >>> [victor ~~ fluor.quimica.uniovi.es] > >>> On Mon, Aug 31, 2015 at 04:22:51PM -0400, Jim Kress > >>> jimkress35-x-gmail.com wrote: > >>> > > >>> > Sent to CCL by: "Jim Kress" [jimkress35]-[gmail.com] > >>> > Did you use an ECP for Plutonium and if so, was it > >>> properly represented in > >>> > the AIM analysis? > >>> > >>> Jim, > >>> > >>> QTAIM should refer to the all electron density. However > >>> there have > >>> been explorations of using ECP valence densities and they > >>> can work if > >>> you do it carefully. You can either add the core > >>> contributions to the > >>> valence density (it works) or be advise that your electron > >>> density is > >>> not complete, so there are properties of the real QTAIM > >>> analysis that > >>> can not work. > >>> > >>> For instance, the basins and the topological partition of > >>> the full > >>> electron density (rho) is not equivalent if you are using > >>> only the > >>> valence component (val-rho). > >>> > >>> However, if the basins are well defined there is no problem > >>> in > >>> integrating the valence density within the full electron > >>> rho. The same > >>> can be said for the analysis of spin components, and so on. > >>> Using the critic2 code a lot of strange numerical > >>> experiments of > >>> this kind can be easily performed. The code also has > >>> techniques to > >>> fulfill the valence density with core components. > >>> > >>> Read on critic2 in this ref. > >>> > >>> A. Otero-de-la-Roza et al, Comput phys Commun 182 (2013) > >>> 2232--2248 > >>> > >>> An updated version of the code and manual can be found on > >>> > >>> > >>> > >>> > >>> I may look for old work published on this subject, if you > >>> are truly > >>> interested. > >>> > >>> Best regards, > >>> Víctor Luaña > >>> -- > >>> . . "In science a person can be convinced by a good > >>> argument. > >>> / `' \ That is almost impossible in politics or > >>> religion" > >>> /(o)(o)\ (Adapted from Carl Sagan) > >>> /`. \/ .'\ "Lo mediocre es peor que lo bueno, pero > >>> también es peor > >>> / '`'` \ que lo malo, porque la mediocridad no es un > >>> grado, es una > >>> | \'`'`/ | actitud" -- Jorge Wasenberg, 2015 > >>> | |'`'`| | (Mediocre is worse than good, but it is also > >>> worse than > >>> \/`'`'`'\/ bad, because mediocrity is not a grade, it is > >>> an attitude) > >>> ===(((==)))================================== > >>> +========================= > >>> ! Dr.Víctor Luaña, in silico chemist & prof. ! I hate the > >>> bureaucracy > >>> ! Departamento de Química Física y Analítica ! imposed by > >>> companies to > >>> ! Universidad de Oviedo, 33006-Oviedo, Spain ! which I owe > >>> nothing: > >>> ! e-mail: victor(a)fluor.quimica.uniovi.es ! amazon, > >>> ResearchGATE and > >>> ! phone: +34-985-103491 fax: +34-985-103125 ! the like. > >>> +--------------------------------------------+ > >>> GroupPage : http://azufre.quimica.uniovi.es/ > >>> (being reworked) > >>> > >>> > >>> > >>> > >>> E-mail to subscribers: CHEMISTRY/a\ccl.net or use:> > > >>> E-mail to administrators: CHEMISTRY-REQUEST/a\ccl.net or use> > Conferences: > >>> http://server.ccl.net/chemistry/announcements/conferences/ > >>> > >>> Search Messages: > >>> http://www.ccl.net/chemistry/searchccl/index.shtml> > > >>> > >>> > >>> > >>> > >>> > >>> -- > >>> John McKelvey > >>> 545 Legacy Pointe Dr > >>> O'Fallon, MO 63376 > >>> 636-294-5302 > >>> jmmckel/a\gmail.com> >