From owner-chemistry@ccl.net Mon Aug 31 07:49:01 2015 From: "Xin Wang xwchem85[#]gmail.com" To: CCL Subject: CCL: NBO vs Loewdin Charges Message-Id: <-51631-150831072738-7304-c7YHq2x+tZmx3E9r2fj8rA|server.ccl.net> X-Original-From: "Xin Wang" Date: Mon, 31 Aug 2015 07:27:36 -0400 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 From owner-chemistry@ccl.net Mon Aug 31 09:55:00 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: <-51632-150831095150-16232-CX0q7wr/JbizyUv8f644pw . 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: Mon, 31 Aug 2015 15:35:52 +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 07:27:36AM -0400, 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. Xin, It is well known that Mulliken charges are completely unphysical. Mulliken himself discuraged using them for interpretative purposes. NBO and QTAIM charges are far more stable with respect to basis sets and correlation treatments. Best regards, Dr. 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],[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 Mon Aug 31 11:47:00 2015 From: "Dr. Robert Molt Jr. r.molt.chemical.physics*gmail.com" To: CCL Subject: CCL: NBO vs Loewdin Charges Message-Id: <-51633-150831114554-10649-IIgfVYW10g+IcrWCT857yA()server.ccl.net> X-Original-From: "Dr. Robert Molt Jr." Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Mon, 31 Aug 2015 11:45:48 -0400 MIME-Version: 1.0 Sent to CCL by: "Dr. Robert Molt Jr." [r.molt.chemical.physics-,-gmail.com] Moreover, do not forget that atomic charges do not exist, rigorously (only charge density does and total charge of a system). They are, at best, a meaningful approximation when charge density happens to be localized heavily on one particular atomic center. I don't know much about plutonium, but it's a metal, and I would be skeptical that the charge density is heavily localized. Dr. Robert Molt Jr. r.molt.chemical.physics[a]gmail.com On 08/31/2015 09:35 AM, 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 07:27:36AM -0400, 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. > Xin, > > It is well known that Mulliken charges are completely unphysical. > Mulliken himself discuraged using them for interpretative purposes. > NBO and QTAIM charges are far more stable with respect to basis > sets and correlation treatments. > > Best regards, > Dr. 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(0)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 Mon Aug 31 12:22:01 2015 From: "Ambrish K Srivastava ambrishphysics(~)gmail.com" To: CCL Subject: CCL: NBO vs Loewdin Charges Message-Id: <-51634-150831103347-1173-R+cGRUVs23IT0Nk32uXaVA|server.ccl.net> X-Original-From: Ambrish K Srivastava Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Mon, 31 Aug 2015 19:57:16 +0530 MIME-Version: 1.0 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 From owner-chemistry@ccl.net Mon Aug 31 16:25:01 2015 From: "Thomas Manz thomasamanz|a|gmail.com" To: CCL Subject: CCL:G: analytic Coulomb and Exchange integrals for 2-dimensional Gaussian functions confined to a plane Message-Id: <-51635-150831161307-10013-V9W5HHUpjRc0RBUzd8pU/A^-^server.ccl.net> X-Original-From: Thomas Manz Content-Type: multipart/alternative; boundary=001a1136e03a46e6df051ea10fad Date: Mon, 31 Aug 2015 14:12:58 -0600 MIME-Version: 1.0 Sent to CCL by: Thomas Manz [thomasamanz=gmail.com] --001a1136e03a46e6df051ea10fad Content-Type: text/plain; charset=UTF-8 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%x%nmsu.edu --001a1136e03a46e6df051ea10fad Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear all,

In three dimensions, there ar= e analytic formulas for the Coulomb and Exchange integrals of 3-dimensional= Gaussian basis sets.

For a project, I am trying t= o locate analytic formulas for the Coulomb and Exchange integrals of 2-dime= nsional 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-dimensi= onal. 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 &qu= ot;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 succ= ess so far. I would be grateful if anyone could provide a reference to anal= ytic formulas for Coulomb and Exchange integrals of 2-dimensional Gaussian = basis functions confined to a plane.

Sincerest tha= nks,

Tom Manz
assistant professor
Chemical & Materials Engineering
New Mexico State Uni= versity
--001a1136e03a46e6df051ea10fad-- From owner-chemistry@ccl.net Mon Aug 31 16:59:01 2015 From: "Susi Lehtola susi.lehtola . alumni.helsinki.fi" To: CCL Subject: CCL: NBO vs Loewdin Charges Message-Id: <-51636-150831151825-6530-I6aHNZ6lIH93sGcOo4F+Dw:server.ccl.net> X-Original-From: Susi Lehtola Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Mon, 31 Aug 2015 12:18:12 -0700 MIME-Version: 1.0 Sent to CCL by: Susi Lehtola [susi.lehtola.+*+.alumni.helsinki.fi] On 08/31/2015 06:35 AM, 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 07:27:36AM -0400, Xin Wang xwchem85[#]gmail.com wrote: >> 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. > > It is well known that Mulliken charges are completely unphysical. > Mulliken himself discuraged using them for interpretative purposes. > NBO and QTAIM charges are far more stable with respect to basis > sets and correlation treatments. Yes, Mulliken charges are mathematically ill-defined, as a given wave function can be spanned in an infinite number of ways by placing basis functions on the atoms, each of which will yield different values for the charges. The extreme case is one where all the basis functions are centered on one atom, so all the electrons would be assigned to it in the Mulliken scheme. However, when used with balanced basis sets, the Mulliken scheme tends to yield qualitatively correct charges, as the physical picture is somewhat correct. Now, to understand the Löwdin scheme, take the mathematically ill definition of the Mulliken scheme, and add a further element of non-physicality by switching to the use of non-local superpositions atomic orbitals. The Löwdin scheme often yields totally ridiculous charges (especially when a diffuse basis set is used; Mulliken is fine with them), and IMHO should never be used. -- ----------------------------------------------------------------------- Mr. Susi Lehtola, PhD Chemist Postdoctoral Fellow susi.lehtola+*+alumni.helsinki.fi Lawrence Berkeley National Laboratory http://www.helsinki.fi/~jzlehtol USA ----------------------------------------------------------------------- From owner-chemistry@ccl.net Mon Aug 31 17:34:01 2015 From: "Jim Kress jimkress35-x-gmail.com" To: CCL Subject: CCL: NBO vs Loewdin Charges Message-Id: <-51637-150831162259-10665-jvngxKRWrFRD6QntGnU5VA{:}server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 31 Aug 2015 16:22:51 -0400 MIME-Version: 1.0 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 Kress -----Original Message----- > From: owner-chemistry+jimkress35==gmail.com(0)ccl.net [mailto:owner-chemistry+jimkress35==gmail.com(0)ccl.net] On Behalf Of Xin Wang xwchem85[#]gmail.com Sent: Monday, August 31, 2015 7:28 AM To: Kress, Jim Subject: CCL: NBO vs Loewdin Charges 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 Xinhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Mon Aug 31 19:07:01 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: <-51638-150831190341-11594-LNBPO+x0kV1NEhcZECI74g/a\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 00:47:46 +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 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) From owner-chemistry@ccl.net Mon Aug 31 23:17:00 2015 From: "John McKelvey jmmckel(a)gmail.com" To: CCL Subject: CCL: NBO vs Loewdin Charges Message-Id: <-51639-150831231417-3902-ix6KYsfe/XlYGoO336yo6A]=[server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=001a113ecb78b2aed3051ea6f1dd Date: Mon, 31 Aug 2015 22:14:11 -0500 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel]^[gmail.com] --001a113ecb78b2aed3051ea6f1dd Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable 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 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.co= m > 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 peo= r > / '`'` \ 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 burea= ucracy > ! 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) > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --=20 John McKelvey 545 Legacy Pointe Dr O'Fallon, MO 63376 636-294-5302 jmmckel%%gmail.com --001a113ecb78b2aed3051ea6f1dd Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hello,

There is a paper from a grou= p in Germany demonstrating essentially basis set independence of atomic cha= rges....=C2=A0 Terrible to say that while I remember the paper, and that th= e method has been installed in ORCA for the next release, I will have to se= arch for the paper...=C2=A0 just moved from Indiana to Missouri so things a= re in a bit of disarray.

Maybe someone has seen this pape= r?


John
=C2=A0

On Mon, Aug 31, 2015 at 5:47 PM, V=C3=ADc= tor Lua=C3=B1a Cabal vi= ctor_-_fluor.quimica.uniovi.es <owner-chemistry%%ccl.net><= /span> 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

<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=ADcto= r 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 impossible 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 ta= mbi=C3=A9n es peor
=C2=A0/=C2=A0 =C2=A0'`'`=C2=A0 =C2=A0\ que lo malo, porque la medio= cridad no es un grado, es una
=C2=A0|=C2=A0 \'`'`/=C2=A0 | actitud" -- Jorge Wasenberg, 2015=
=C2=A0|=C2=A0 |'`'`|=C2=A0 | (Mediocre is worse than good, but it i= s also worse than
=C2=A0 \/`'`'`'\/=C2=A0 bad, because mediocrity is not a grade,= it is an attitude)
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--001a113ecb78b2aed3051ea6f1dd-- From owner-chemistry@ccl.net Mon Aug 31 23:51:01 2015 From: "Susi Lehtola susi.lehtola-*-alumni.helsinki.fi" To: CCL Subject: CCL:G: analytic Coulomb and Exchange integrals for 2-dimensional Gaussian functions confined to a plane Message-Id: <-51640-150831191632-16245-LSRbPNfRdG4uf1jmTN0kvw*|*server.ccl.net> X-Original-From: Susi Lehtola Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Mon, 31 Aug 2015 16:16:17 -0700 MIME-Version: 1.0 Sent to CCL by: Susi Lehtola [susi.lehtola_+_alumni.helsinki.fi] On 08/31/2015 01:12 PM, Thomas Manz thomasamanz|a|gmail.com wrote: > 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)) I don't know if there is a reference, but this should be very easy to do if you just look up a paper or lectures on integral evaluation. The only "trick" is to expand 1/r as its Laplace transform 1/r = 2/sqrt(pi) int_0^\infty exp ( - t^2 r^2 ) dt and then realize you can factorize the integrals in x, y and z. Now, since you *don't* have a z dimension (i.e. it's so small that the wave function is a Dirac delta function on z), you can just drop the z dimension from all the equations. I'd just take e.g. the Obara-Saika recursion relations (JCP 84, 3963 (1986)) and proceed this route. -- ----------------------------------------------------------------------- Mr. Susi Lehtola, PhD Chemist Postdoctoral Fellow susi.lehtola]*[alumni.helsinki.fi Lawrence Berkeley National Laboratory http://www.helsinki.fi/~jzlehtol USA -----------------------------------------------------------------------