From owner-chemistry@ccl.net Wed Apr 24 02:21:00 2019 From: "Mark Zottola mzottola!^!gmail.com" To: CCL Subject: CCL: What is a solution Message-Id: <-53702-190424014622-11204-0mjyulirf3Zh8W4yEwMbzA:-:server.ccl.net> X-Original-From: Mark Zottola Content-Type: multipart/alternative; boundary="00000000000064761605874038fc" Date: Wed, 24 Apr 2019 14:46:10 +0900 MIME-Version: 1.0 Sent to CCL by: Mark Zottola [mzottola!A!gmail.com] --00000000000064761605874038fc Content-Type: text/plain; charset="UTF-8" I am teaching AP Chemistry to high school juniors. In the course, there is the statement that a solution of sodium chloride in water is a homogenous mixture. I have a real problem with this characterization. As a computational chemist, I would view the bond breaking of the NaCl lattice as a chemical change - the breaking of sodium-chlorine bonds. More over there is the heat of solvation for the process of solution. Moreover, the sodium ion and its partner chloride ions do not remain partners in solution. Ions move freely even without stirring or other means of adding energy to the system. Finally, if I mix a potassium bromide solution with a sodium chloride solution and evaporate it, I would get a mixture of KCl, NaBr, KBr and NaCl. In short if chemistry is ongoing in a solution (bond breaking, bond making during the solvation process) then it is difficult to call something a mixture. I would like to do something like an MD/QMD simulation to demonstrate this, but I only have a laptop. My questions to this community are: 1) Is it the collective opinion that making a solution is a physical and not a chemical process? I would associate bond making and bond breaking is usually part of a chemical process. 2) Is the NAMD/VMD combination to run hybrid QM/MM simulations reasonable to attempt on a laptop that runs Firefly well? Can you recommend any other free packages that could do this? Thanks for sharing your thoughts with me. --00000000000064761605874038fc Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
I a= m teaching AP Chemistry to high school juniors.=C2=A0 In the course, there = is the statement that a solution of sodium chloride in water is a homogenou= s mixture.

=
I have a real = problem with this characterization.=C2=A0 As a computational chemist, I wou= ld view the bond breaking of the NaCl lattice as a chemical change - the br= eaking of sodium-chlorine bonds.=C2=A0 More over there is the heat of solva= tion for the process of solution.=C2=A0 Moreover, the sodium ion and its pa= rtner chloride ions do not remain partners in solution.=C2=A0 Ions move fre= ely even without stirring or other means of adding energy to the system.=C2= =A0 Finally, if I mix a potassium bromide solution with a sodium chloride s= olution and evaporate it, I would get a mixture of KCl, NaBr, KBr and NaCl.= =C2=A0 In short if chemistry is ongoing in a solution (bond breaking, bond = making during the solvation process) then it is difficult to call something= a mixture.=C2=A0=C2=A0

I= would like to do something like an MD/QMD simulation to demonstrate this, = but I only have a laptop.=C2=A0=C2=A0

My questions to this community are:
1) Is it the collective opinion that maki= ng a solution is a physical and not a chemical process? I would associate b= ond making and bond breaking is usually part of a chemical process.
2) Is the NAMD/VMD com= bination to run hybrid QM/MM simulations reasonable to attempt on a laptop = that runs Firefly well?=C2=A0 Can you recommend any other free packages tha= t could do this?=C2=A0

Th= anks for sharing your thoughts with me.


--00000000000064761605874038fc-- From owner-chemistry@ccl.net Wed Apr 24 04:40:01 2019 From: "Norrby, Per-Ola Per-Ola.Norrby^_^astrazeneca.com" To: CCL Subject: CCL: What is a solution Message-Id: <-53703-190424043826-23084-rXx/Pk5wykNsq71cWE6m9g:+:server.ccl.net> X-Original-From: "Norrby, Per-Ola" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_AM5PR04MB3075DFDF57D017152E09B68ECA3C0AM5PR04MB3075eurp_" Date: Wed, 24 Apr 2019 08:38:09 +0000 MIME-Version: 1.0 Sent to CCL by: "Norrby, Per-Ola" [Per-Ola.Norrby-,-astrazeneca.com] --_000_AM5PR04MB3075DFDF57D017152E09B68ECA3C0AM5PR04MB3075eurp_ Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: base64 SSB0aGluayB5b3VyIHByb2JsZW0gaGVyZSBpcyBtb3N0bHkgdGhlIHdvcmQg4oCcaG9tb2dlbmVv dXPigJ0/IEZvciBzb2x1dGlvbnMsIHRoaXMgbWVhbnMgdGhlcmUgaXMgb25seSBvbmUgbWFjcm9z Y29waWMgcGhhc2UsIGl0IGRvZXNu4oCZdCBzYXkgdmVyeSBtdWNoIGFib3V0IG1pY3Jvc2NvcGlj 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+0000 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget:ruc.dk] --_000_A94E15A372E6194CA8719D62642F67440193A5F99CMBX2adrucdk_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear Vimal and Steve. A document entitled "Infrared Intensity and Lorentz Epsilon Curve from 'Gau= ssian' FREQ Output" is available on ResearchGate (DOI: 10.13140/RG.2.1.4181= .6160) with definitions, formulas, and code for producing epsilon values (m= olar absorption coefficients) and IR spectral curve from 'Gaussian' FREQ ou= tput. The basic formulas are also published by Vojta et al., J. Mol. Struct. 1131= (2017) 242-249, Appendix A, with reference to Steve's paper. Yours, Jens >--< ------------------------------------------------------ JENS SPANGET-LARSEN Office: +45 4674 2710 Dept. of Science Fax: +45 4674 3011 Roskilde University Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget]_[ruc.dk DK-4000 Roskilde, Denmark Web: thiele.ruc.dk/~spanget ------------------------------------------------------ ________________________________ Fra: owner-chemistry+spanget=3D=3Druc.dk]_[ccl.net [owner-chemistry+spanget= =3D=3Druc.dk]_[ccl.net] p=E5 vegne af Steve Williams willsd^-^appstate.edu [o= wner-chemistry]_[ccl.net] Sendt: 23. april 2019 22:32 Til: Jens Spanget-Larsen Emne: CCL: IR intensity : DFT Vs Experiments You will need to have absolute IR intensity, and you need to know if IR ab= sorbances are measured using base-10 logs or natural (Naperian) logs. If you have all of these under control even quite modest basis sets and qui= te old functionals can give predicted IR intensity that is within 10% to 20= % of experimentally measured IR band areas. To see how well this can work for alkanes using B3LYP with the relatively = small 6-31+G(d,p) basis set, see J. Quan. Spec. Rad. Trans. Volume 129, pag= es 298-307, 2013. The appendix also has a justification for a conversion fa= ctor from km/mol to a few commonly used absolute IR intensity units. Steve On Tue, Apr 23, 2019, 4:04 PM Jeya Vimalan jeyavimalan2k]_[gmail.com > wrote: Dear All, I have a basic question regarding the Intensities listed by DFT in particul= ar in G09. I am trying to compare it with experiments, but they are usually two differ= ent units. Can anyone help me with the simplest way, by which the DFT intensities can = be compared to the experimental means. Any scripts or pointers will be really helpful. Thanks. Vimal. --_000_A94E15A372E6194CA8719D62642F67440193A5F99CMBX2adrucdk_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dear Vimal and Steve.

 

A document entitled "Infrared Intensity and Lorentz Epsilon Cu= rve from 'Gaussian' FREQ Output" is available on ResearchGate (DOI: 10= .13140/RG.2.1.4181.6160) with definitions, formulas, and code for producing= epsilon values (molar absorption coefficients) and IR spectral curve from 'Gaussian' FREQ output.

 

The basic formulas are also published by Vojta et al., J. Mol. Struct. 1= 131 (2017) 242-249, Appendix A, with reference to Steve's paper.

 

Yours, Jens >--<

     &nb= sp;            =             &nb= sp;            =             &nb= sp;  

  --= ----------------------------------------------------

  JENS SPANGET-LARSEN   &= nbsp;    Office:       +45= 4674 2710

  Dept. of Science   &nbs= p;       Fax:     &n= bsp;    +45 4674 3011

  Roskilde University   &= nbsp;    Mobile:       +45= 2320 6246

  P.O.Box 260    &nb= sp;           E-Mail:&nbs= p;     spanget]_[ruc.dk=

  DK-4000 Roskilde, Denmark  W= eb: thiele.ruc.dk/~spanget

  --------------------------------------= ----------------

 

Fra: owner-chemistry+spanget=3D=3Druc.d= k]_[ccl.net [owner-chemistry+spanget=3D=3Druc.dk]_[ccl.net] p=E5 vegne af S= teve Williams willsd^-^appstate.edu [owner-chemistry]_[ccl.net]
Sendt: 23. april 2019 22:32
Til: Jens Spanget-Larsen
Emne: CCL: IR intensity : DFT Vs Experiments

You will need to have absolute IR  intensity, and you need to kno= w if IR absorbances are measured using base-10 logs or natural (Naperian) l= ogs.

If you have all of these under control even quite modest basis sets an= d quite old functionals can give predicted IR intensity that is within 10% = to 20% of experimentally measured IR band areas.

To see how well this can work for alkanes using B3LYP  with the r= elatively small 6-31+G(d,p) basis set, see J. Quan. Spec. Rad. Trans. V= olume 129, pages 298-307, 2013. The appendix also has a justification for a= conversion factor from km/mol to a few commonly used absolute IR intensity units.

Steve

On Tue, Apr 23, 2019, 4:04 PM Jeya Vi= malan jeyavimalan2k]_[gmail.com <owner-chemistry : ccl.net> wrote:
Dear All,

I have a basic question regarding the Intensities listed by DFT in par= ticular in G09.
I am trying to compare it with experiments, but they are usually two d= ifferent units.

Can anyone help me with the simplest way, by which the DFT intensities= can be compared to the experimental means.

Any scripts or pointers will be really helpful. 

Thanks.
Vimal.
 

--_000_A94E15A372E6194CA8719D62642F67440193A5F99CMBX2adrucdk_-- From owner-chemistry@ccl.net Wed Apr 24 08:24:01 2019 From: "Steve Williams willsd!^!appstate.edu" To: CCL Subject: CCL:G: SV: IR intensity : DFT Vs Experiments Message-Id: <-53705-190424082233-2874-zBwu9uFTZ/6Mv1OkQ6Z9qw^server.ccl.net> X-Original-From: Steve Williams Content-Type: multipart/alternative; boundary="00000000000030c941058745c12e" Date: Wed, 24 Apr 2019 08:22:15 -0400 MIME-Version: 1.0 Sent to CCL by: Steve Williams [willsd ~~ appstate.edu] --00000000000030c941058745c12e Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Thanks for these references Jens. Since retiring I have not kept up with the literature on many topics! Steve On Wed, Apr 24, 2019, 7:04 AM Jens Spanget-Larsen spanget##ruc.dk < owner-chemistry###ccl.net> wrote: > Dear Vimal and Steve. > > > > A document entitled "Infrared Intensity and Lorentz Epsilon Curve from > 'Gaussian' FREQ Output" is available on ResearchGate (DOI: > 10.13140/RG.2.1.4181.6160) with definitions, formulas, and code for > producing epsilon values (molar absorption coefficients) and IR spectral > curve from 'Gaussian' FREQ output. > > > > The basic formulas are also published by Vojta et al., J. Mol. Struct. > 1131 (2017) 242-249, Appendix A, with reference to Steve's paper. > > > > Yours, Jens >--< > > > > ------------------------------------------------------ > > JENS SPANGET-LARSEN Office: +45 4674 2710 > > Dept. of Science Fax: +45 4674 3011 > > Roskilde University Mobile: +45 2320 6246 > > P.O.Box 260 E-Mail: spanget[a]ruc.dk > > DK-4000 Roskilde, Denmark Web: thiele.ruc.dk/~spanget > > ------------------------------------------------------ > > > ------------------------------ > *Fra:* owner-chemistry+spanget=3D=3Druc.dk[a]ccl.net > [owner-chemistry+spanget=3D=3Druc.dk[a]ccl.net] p=C3=A5 vegne af Steve Wi= lliams > willsd^-^appstate.edu [owner-chemistry[a]ccl.net] > *Sendt:* 23. april 2019 22:32 > *Til:* Jens Spanget-Larsen > *Emne:* CCL: IR intensity : DFT Vs Experiments > > You will need to have absolute IR intensity, and you need to know if IR > absorbances are measured using base-10 logs or natural (Naperian) logs. > > If you have all of these under control even quite modest basis sets and > quite old functionals can give predicted IR intensity that is within 10% = to > 20% of experimentally measured IR band areas. > > To see how well this can work for alkanes using B3LYP with the relativel= y > small 6-31+G(d,p) basis set, see J. Quan. Spec. Rad. Trans. Volume 129, > pages 298-307, 2013. The appendix also has a justification for a conversi= on > factor from km/mol to a few commonly used absolute IR intensity units. > > Steve > > On Tue, Apr 23, 2019, 4:04 PM Jeya Vimalan jeyavimalan2k]_[gmail.com : ccl.net > wrote: > >> Dear All, >> >> I have a basic question regarding the Intensities listed by DFT in >> particular in G09. >> I am trying to compare it with experiments, but they are usually two >> different units. >> >> Can anyone help me with the simplest way, by which the DFT intensities >> can be compared to the experimental means. >> >> Any scripts or pointers will be really helpful. >> >> Thanks. >> Vimal. >> >> >> --00000000000030c941058745c12e Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Thanks for these references Jens. Since retiring I have n= ot kept up with the literature on many topics!
Steve
=

= On Wed, Apr 24, 2019, 7:04 AM Jens Spanget-Larsen spanget##ruc.dk <owner-c= hemistry###ccl.net> wrote:

Dear Vimal and Steve.

=C2=A0

A document entitled=C2=A0"Infrared Intensity and Lorentz Epsilon Cu= rve from 'Gaussian' FREQ Output" is available on ResearchGate = (DOI: 10.13140/RG.2.1.4181.6160) with definitions, formulas, and code for p= roducing epsilon values (molar absorption coefficients) and IR spectral curve from 'Gaussian' FREQ output.

=C2=A0

The basic formulas are also published by Vojta et al., J. Mol. Struct. 1= 131 (2017) 242-249, Appendix A, with reference to Steve's paper.

=C2=A0

Yours, Jens >--<

=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0

=C2=A0 --= ----------------------------------------------------

=C2=A0 JENS SPANGET-LARSEN=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0 Office:=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 =C2=A0+45 46= 74 2710

=C2=A0 Dept. of Science=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Fax:=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0 +45 4674 3011

=C2=A0 Roskilde University=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0 Mobile:=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 =C2=A0+45 23= 20 6246

=C2=A0 P.O.Box 260=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 E-Mail:=C2= =A0=C2=A0=C2=A0=C2=A0 =C2=A0spanget[a]ruc.dk

=C2=A0 DK-4000 Roskilde, Denmark=C2=A0=C2=A0W= eb: thiele.ruc.dk/~spanget

=C2=A0 --------------------------------------= ----------------

=C2=A0

Fra: owner-chemistry+s= panget=3D=3D= ruc.dk[a]ccl.net [owner-chemistry+spanget=3D=3Druc.dk[a]ccl.net] p=C3=A5 vegne af Steve Willi= ams willsd^-^appstate.edu [owner-chemistry[a]ccl.net]
Sendt: 23. april 2019 22:32
Til: Jens Spanget-Larsen
Emne: CCL: IR intensity : DFT Vs Experiments

You will need to have absolute IR=C2=A0 intensity, and you need to kno= w if IR absorbances are measured using base-10 logs or natural (Naperian) l= ogs.

If you have all of these under control even quite modest basis sets an= d quite old functionals can give predicted IR intensity that is within 10% = to 20% of experimentally measured IR band areas.

To see how well this can work for alkanes using B3LYP=C2=A0 with the r= elatively small 6-31+G(d,p) basis set, see J. Quan. Spec. Rad. Trans. Volum= e 129, pages 298-307, 2013. The appendix also has a justification for a con= version factor from km/mol to a few commonly used absolute IR intensity units.

Steve

On Tue, Apr 23, 2019, 4:04 PM Jeya Vi= malan jeyavimalan2k]_[gmail.com <owner-chemistry : ccl.net> wrote:
Dear All,

I have a basic question regarding the Intensities listed by DFT in par= ticular in G09.
I am trying to compare it with experiments, but they are usually two d= ifferent units.

Can anyone help me with the simplest way, by which the DFT intensities= can be compared to the experimental means.

Any scripts or pointers will be really helpful.=C2=A0

Thanks.
Vimal.
=C2=A0

--00000000000030c941058745c12e-- From owner-chemistry@ccl.net Wed Apr 24 12:53:00 2019 From: "Jose Gamez jose.gamez[#]covestro.com" To: CCL Subject: CCL: Invitation to Workshop "Modelling Polymers - From Methods to Applications" Message-Id: <-53706-190424032031-5465-l0doyMzdOfd26zk6pyN12Q||server.ccl.net> X-Original-From: Jose Gamez Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Wed, 24 Apr 2019 07:20:08 +0000 MIME-Version: 1.0 Sent to CCL by: Jose Gamez [jose.gamez{:}covestro.com] Dear colleagues, Apologies for cross posting. It is our great pleasure to invite you to the 1st edition of the workshop "Modelling Polymers - From Methods to Applications" to be held in Leverkusen, Germany, on the 13th of September 2019. The goal of this workshop is to create space to foster scientific discussion in the field of molecular modelling applied to polymer sciences. During this one-day workshop we will gather researchers from the field of polymer modelling at all stages of their scientific career, to meet other colleagues of academia and industry, to encourage an enriching exchange of ideas. To build our workshop on a stable scientific fundament we are proud to confirm the following speakers: o Reinhardt Hentschke, University of Wuppertal. Germany o Ali Karimi, Continental AG. Germany o Caroline M. Krauter, Schrodinger GmbH. Germany o Kurt Kremer, Max-Planck Institute for Polymer Research. Germany o Luís Marques, University of Minho. Portugal o Arash Mostofi, Imperial College London. United Kingdom o Florian Müller-Plathe. University of Darmstadt. Germany o Karol Palczynski, Helmholtz-Zentrum Berlin. Germany o Ingo Steinbach, Interdisciplinary Centre for Advanced Materials Simulations. Germany Attendance to the workshop is free of charge. More details can be found on the website: http://polymermodelling.covestro.com where you can also register. If you have questions thus far we are happy to receive your emails under RD-Digital : covestro.com We are looking forward to welcoming you in Leverkusen. Freundliche Grüße / Best regards, The organisation comittee Jose Gamez Jan Meyer Dick Dijkstra Daniel Raps Vorstand: Dr. Markus Steilemann, Vorsitzender | Dr. Klaus Schäfer, Dr. Thomas Toepfer Vorsitzender des Aufsichtsrats: Dr. Richard Pott Sitz der Gesellschaft: Leverkusen | Amtsgericht Köln, HRB 49892 The processing of personal data is necessary to communicate and provide our services. Read more here: privacy-information. Zur Kommunikation und Leistungserbringung ist die Verarbeitung personenbezogener Daten notwendig, die in der Datenschutz-Information erläutert wird. From owner-chemistry@ccl.net Wed Apr 24 13:28:00 2019 From: "Benoit Gearald ablux13(-)gmail.com" To: CCL Subject: CCL: SDD basis set Message-Id: <-53707-190424130952-8055-BDDhWlMwPqZH5LkqbGhcTw[]server.ccl.net> X-Original-From: "Benoit Gearald" Date: Wed, 24 Apr 2019 13:09:51 -0400 Sent to CCL by: "Benoit Gearald" [ablux13[]gmail.com] Dear CCLers, I am using SDD basis set with some heavy atoms but I don't really know how to do it properly. You can see the example I found below: ..........B3LYP/GENECP........ coordinate Ru Au 0 SDD **** C H O 0 6-31G* **** For Ru and Au there is this 0, is it the charge of the atom or what? If I have for example an ion like Ru +2, how can I specify it? Regards, Benoit From owner-chemistry@ccl.net Wed Apr 24 14:35:00 2019 From: "Paul.M.Mathias*_*fluor.com" To: CCL Subject: CCL: [External] CCL: What is a solution Message-Id: <-53708-190424102349-11296-usxS4qVCIS3f7UlSwkzbZQ++server.ccl.net> X-Original-From: Paul.M.Mathias(~)fluor.com Content-Type: multipart/alternative; boundary="=_alternative 004F11C2882583E6_=" Date: Wed, 24 Apr 2019 07:23:39 -0700 MIME-Version: 1.0 Sent to CCL by: Paul.M.Mathias]|[fluor.com This is a multipart message in MIME format. --=_alternative 004F11C2882583E6_= MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Why is NaCl dissolved in water different than, say, an ethanol + water = solution? There is indeed microscopic structure in all solutions. That = doesn't make them inhomogeneous. Please review the following definition from the internet: https://www.reference.com/science/homogeneous-solution-167266c9f9a891f8 Perhaps the definition of a homogeneous solution should be one in which = the "particles" are of molecular size. Paul Mathias > From: "Norrby, Per-Ola Per-Ola.Norrby^_^astrazeneca.com" = To: "Mathias, Paul M. " Date: 04/24/2019 04:29 AM Subject: [External] CCL: What is a solution Sent by: owner-chemistry+paul.m.mathias=3D=3Dfluor.com+/-ccl.net I think your problem here is mostly the word ?homogeneous?? For solutions, = this means there is only one macroscopic phase, it doesn?t say very much = about microscopic homogeneity. But below the saturation limit, NaCl will = be fully dissolved, there will not be a solid phase. All the ionic bonds = are broken by interaction with the water, and the ions are solvent = separated. But the local environment around the Na+ cations will of course = be slightly different from the local environment around the Cl- anions, = different hydrogen bonding pattern. = It should be possible to simulate with normal MD as long as you have = parameters for the ions and water. I don?t see a need for QM in this case. = I guess you?d see ions pairing and separating in the simulation. I?m not = sure what questions you want to answer though. Diffusion rates? = When evaporating, you?ll eventually get above the saturation limit of = whatever salts you have in there. At that point, you get precipitation, = and an inhomogeneous solution. You can probably simulate this using NaCl = particles in a big water box, or a water surface in connection with a = water volume in periodic boundaries, but I?m not sure how accurate it = would be (very dependent on the parameters you chose). = Best regards, = Per-Ola = > From: owner-chemistry+per-ola.norrby=3D=3Dastrazeneca.com+/-ccl.net = On Behalf Of = Mark Zottola mzottola!^!gmail.com Sent: den 24 april 2019 07:46 To: Norrby, Per-Ola Subject: CCL: What is a solution = I am teaching AP Chemistry to high school juniors. In the course, there = is the statement that a solution of sodium chloride in water is a = homogenous mixture. = I have a real problem with this characterization. As a computational = chemist, I would view the bond breaking of the NaCl lattice as a chemical = change - the breaking of sodium-chlorine bonds. More over there is the = heat of solvation for the process of solution. Moreover, the sodium ion = and its partner chloride ions do not remain partners in solution. Ions = move freely even without stirring or other means of adding energy to the = system. Finally, if I mix a potassium bromide solution with a sodium = chloride solution and evaporate it, I would get a mixture of KCl, NaBr, = KBr and NaCl. In short if chemistry is ongoing in a solution (bond = breaking, bond making during the solvation process) then it is difficult = to call something a mixture. = = I would like to do something like an MD/QMD simulation to demonstrate = this, but I only have a laptop. = = My questions to this community are: 1) Is it the collective opinion that making a solution is a physical and = not a chemical process? I would associate bond making and bond breaking is = usually part of a chemical process. 2) Is the NAMD/VMD combination to run hybrid QM/MM simulations reasonable = to attempt on a laptop that runs Firefly well? Can you recommend any = other free packages that could do this? = = Thanks for sharing your thoughts with me. = = Confidentiality Notice: This message is private and may contain = confidential and proprietary information. If you have received this = message in error, please notify us and remove it from your system and note = that you must not copy, distribute or take any action in reliance on it. = Any unauthorized use or disclosure of the contents of this message is not = permitted and may be unlawful. ------------------------------------------------------------ The information transmitted is intended only for the person = or entity to which it is addressed and may contain = proprietary, business-confidential and/or privileged material. = If you are not the intended recipient of this message you are = hereby notified that any use, review, retransmission, dissemination, = distribution, reproduction or any action taken in reliance upon = this message is prohibited. If you received this in error, please = contact the sender and delete the material from any and all = computers and other devices. = Any views expressed in this message are those of the individual = sender and may not necessarily reflect the views of the company. = ------------------------------------------------------------ --=_alternative 004F11C2882583E6_= MIME-Version: 1.0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Why is NaCl dissolved in water different than, say, an ethanol + water solution?  There is indeed microscopic structure in all solutions.  That doesn't make them inhomogeneous.

Please review the following definition from the internet:
https://www.reference.com/science/homogeneous-solution-167266c9f9a891f8=

Perhaps the defi= nition of a homogeneous solution should be one in which the "particles" are of molecular size.

Paul Mathias



Fro= m:        "Norrby, Per-Ola Per-Ola.Norrby^_^astrazeneca.com" <owner-chemistry+/-ccl.net&= gt;
To:        "Mathias, Paul M. " <paul.m.mathias+/-fluor.com>
Dat= e:        04/24/2019 04:29 AM
Sub= ject:        [External] CCL: What is a solution
Sent by:        owner-chemistry+paul.m.mathias=3D=3Dfluor.com+/-ccl.net


I think your problem here is mostly the word “homogeneous”? For s= olutions, this means there is only one macroscopic phase, it doesn’t say very m= uch about microscopic homogeneity. But below the saturation limit, NaCl will be fully dissolved, there will not be a solid phase. All the ionic bonds are broken by interaction with the water, and the ions are solvent separate= d. But the local environment around the Na+ cations will of course be slightly different from the local environment around the Cl- anions, different hydro= gen bonding pattern.

 

It should be possible to simulate with normal MD as long as you have parameters for the ions and water. I don’t see a need for QM in this case. I gue= ss you’d see ions pairing and separating in the simulation. I’m no= t sure what questions you want to answer though. Diffusion rates?

 

When evaporating, you’ll eventually get above the saturation limit of what= ever salts you have in there. At that point, you get precipitation, and an inhom= ogeneous solution. You can probably simulate this using NaCl particles in a big water box, or a water surface in connection with a water volume in periodic boundaries, but I’m not sure how accurate it would be (very dependent on the parameters you chose).

 

Best regards,

 

Per-Ola

 

From: owner-chemistry+per-ola.norrby=3D=3Dastrazeneca.com+/-ccl.net <owner-chemi= stry+per-ola.norrby=3D=3Dastrazeneca.com+/-ccl.net> On Behalf Of Mark Zottola mzottola!^!gmail.com
Sent: den 24 april 2019 07:46
To: Norrby, Per-Ola <Per-Ola.Norrby+/-astrazeneca.com>
Subject: CCL: What is a solution

 

I am teaching AP Chemistry to high school juniors.  In the course, there is the statement that a solution of sodium chloride in water is a homogenous mixture.

 

I have a real problem with this characterization.  As a computational chemist, I would view the bond breaking of the NaCl lattice as a chemical change - the breaking of sodium-chlorine bonds.  More over there is the heat of solvation for the process of solution.  Moreover, the sodium ion and its partner chloride ions do not remain partners in solution.  Ions move freely even without stirring or other means of adding energy to the system.  Finally, if I mix a potassium bromide solution with a sodium chloride solution and evaporate it, I would get a mixture of KCl, NaBr, KBr and NaCl.  In short if chemistry is ongoing in a solution (bond breaking, bond making during the solvation process) then it is diffic= ult to call something a mixture.  

 

I would like to do something like an MD/QMD simulation to demonstrate this, but I only have a laptop.  

 

My questions to this community are:

1) Is it the collective opinion that making a solution is a physical and not a chemical process? I would associate bond making and bond breaking is usually part of a chemical process.

2) Is the NAMD/VMD combination to run hybrid QM/MM simulations reasonable to attempt on a laptop that runs Firefly well?  Can you recommend any other free packages that could do this?

 

Thanks for sharing your thoughts with me.

 

 



Confidentiality Not= ice: This message is private and may contain confidential and proprietary information. If you have received this message in error, please notify us and remove it from your system and note that you must not copy, distribu= te or take any action in reliance on it. Any unauthorized use or disclosure of the contents of this message is not permitted and may be unlawful.

------------------------------------------------------------
The inf= ormation transmitted is intended only for the person
or entity to which= it is addressed and may contain
proprietary, business-confidential and= /or privileged material. 
If you are not the intended recipient of= this message you are
hereby notified that any use, review, retransmiss= ion, dissemination,
distribution, reproduction or any action taken in r= eliance upon
this message is prohibited. If you received this in error,= please
contact the sender and delete the material from any and all computers and other devices. 

Any views expressed in this mes= sage are those of the individual
sender and may not necessarily reflect= the views of the company. 
--------------------------------------= ---------------------- --=_alternative 004F11C2882583E6_=-- From owner-chemistry@ccl.net Wed Apr 24 15:55:01 2019 From: "Tobias Kraemer Tobias.Kraemer .. mu.ie" To: CCL Subject: CCL:G: SDD basis set Message-Id: <-53709-190424152232-21574-BPDopk7a6glXKkus3NwKAg*server.ccl.net> X-Original-From: Tobias Kraemer Content-Language: en-US Content-Type: multipart/related; boundary="_004_DB7PR02MB4090AE81F805AE36861FB98E8B3C0DB7PR02MB4090eurp_"; type="multipart/alternative" Date: Wed, 24 Apr 2019 19:22:21 +0000 MIME-Version: 1.0 Sent to CCL by: Tobias Kraemer [Tobias.Kraemer^mu.ie] --_004_DB7PR02MB4090AE81F805AE36861FB98E8B3C0DB7PR02MB4090eurp_ Content-Type: multipart/alternative; boundary="_000_DB7PR02MB4090AE81F805AE36861FB98E8B3C0DB7PR02MB4090eurp_" --_000_DB7PR02MB4090AE81F805AE36861FB98E8B3C0DB7PR02MB4090eurp_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear Benoit, you will have to specify both the basis set associated with the valence ele= ctrons for the metals, as well as the ECP. Hence, you will need to specify = these in two separate sections. The "0" is simply terminating the line in Gaussian and has absolutely zero = meaning in relation to charge. Total charge and multiplicity are given in a= separate line before the molecular coordinates. You cannot specify the charge of the metal centre as such, but= the overall charge of the system. See Gaussian's webpage to get the exact = details. Best, Tobias Dr Tobias Kr=E4mer Lecturer in Inorganic Chemistry Department of Chemistry Maynooth University [Maynooth University PNG Trans] Maynooth University, Maynooth, Co. Kildare, Ireland. E: tobias.kraemer**mu.ie T: +353 (0)1 474 7517 ________________________________ > From: owner-chemistry+tobias.kraemer=3D=3Dmu.ie**ccl.net on behalf of Benoit Gearald ablux13(-)gmai= l.com Sent: Wednesday, April 24, 2019 6:09 PM To: Tobias Kraemer Subject: CCL: SDD basis set Sent to CCL by: "Benoit Gearald" [ablux13[]gmail.com] Dear CCLers, I am using SDD basis set with some heavy atoms but I don't really know how to do it properly. You can see the example I found below: ..........B3LYP/GENECP........ coordinate Ru Au 0 SDD **** C H O 0 6-31G* **** For Ru and Au there is this 0, is it the charge of the atom or what? If I have for example an ion like Ru +2, how can I specify it? Regards, Benoit -=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_DB7PR02MB4090AE81F805AE36861FB98E8B3C0DB7PR02MB4090eurp_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dear Benoit,

you will have to specify both the basis set associated with the valence&nbs= p;electrons for the metals, as well as the ECP. Hence, you will need to spe= cify these in two separate sections.
The "0" is simply terminating the line in Gaussian and has absolu= tely zero meaning in relation to charge. Total charge and multiplicity are = given in a separate line before the molecular
coordinates. You cannot specify the charge of the metal centre as such, but= the overall charge of the system. See Gaussian's webpage to get the exact details. 

Best,

Tobias

Dr Tobias Kr=E4mer

Lecturer in Inorganic Chemistry

Department of Chemistry

Maynooth University 

3D"Maynooth

Maynooth University, Maynooth, Co. Kildare, Ireland.<= /span>

E: tobias.kraemer**mu.ie T: +353 (0)1 474 7517


From: owner-chemistry+t= obias.kraemer=3D=3Dmu.ie**ccl.net <owner-chemistry+tobias.kraemer=3D= =3Dmu.ie**ccl.net> on behalf of Benoit Gearald ablux13(-)gmail.com <owner-chemistry**ccl.net>
Sent: Wednesday, April 24, 2019 6:09 PM
To: Tobias Kraemer
Subject: CCL: SDD basis set
 

Sent to CCL by: "Benoit  Gearald" [ablux13[]gmail.com]
Dear CCLers,

I am using SDD basis set with some heavy atoms but I don't really know how =
to do it properly. You can see the example I found below:
..........B3LYP/GENECP........
coordinate
Ru Au 0
SDD
****
C H O 0
6-31G*
****
 For Ru and Au there is this 0, is it the charge of the atom or what?<= br> If I have for example an ion like Ru +2, how can I specify it?

Regards,

Benoit



-=3D This is automatically added to each message by the mailing script =3D-=       http://www.ccl.net/cgi-bin/ccl/send_ccl_message
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      =

RTFI: http:= //www.ccl.net/chemistry/aboutccl/instructions/


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X-Original-From: John Keller Content-Type: multipart/alternative; boundary="_10E9D2D6-815F-426A-BD4A-24F4ABE928E7_" Date: Wed, 24 Apr 2019 11:19:01 -0800 MIME-Version: 1.0 Sent to CCL by: John Keller [jwkeller-,-alaska.edu] --_10E9D2D6-815F-426A-BD4A-24F4ABE928E7_ Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="utf-8" Hi Benoit, This question was asked before on researchgate. Google =E2=80=9Cru au sdd= =E2=80=9D and the top hit give your answer. John K Sent from Mail for Windows 10 > From: Benoit Gearald ablux13(-)gmail.com Sent: Wednesday, April 24, 2019 11:03 AM To: Keller, John W Subject: CCL: SDD basis set Sent to CCL by: "Benoit Gearald" [ablux13[]gmail.com] Dear CCLers, I am using SDD basis set with some heavy atoms but I don't really know how= =20 to do it properly. You can see the example I found below: ..........B3LYP/GENECP........ coordinate Ru Au 0 SDD **** C H O 0 6-31G* **** For Ru and Au there is this 0, is it the charge of the atom or what? If I have for example an ion like Ru +2, how can I specify it? Regards, Benoit -=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt--_10E9D2D6-815F-426A-BD4A-24F4ABE928E7_ Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset="utf-8"

Hi Benoit,

T= his question was asked before on researchgate. Google =E2=80=9Cru au sdd=E2= =80=9D and the top hit give your answer.

John K

=

 

 <= /o:p>

Sent from Mail for Windows 10

<= o:p> 

From: Benoit Gearald ablux13(-)gmail.com
Sent: We= dnesday, April 24, 2019 11:03 AM
To: Keller, John W
Subject: CCL: SDD basis se= t

 

<= o:p> 

Sent to CCL by: "Benoit=C2=A0= Gearald" [ablux13[]gmail.com]

Dear CCLers,

 

I am using = SDD basis set with some heavy atoms but I don't really know how

to do it properly. You can see the example I found below:

=

..........B3LYP/GENECP........

coordinate

Ru Au 0

SDD

=

****

C H O 0

6-31G*

****

For Ru = and Au there is this 0, is it the charge of the atom or what?

If I have for example an ion like Ru +2, how can I specify it?=

 

Regards,=

 

Benoit

 

 = ;

 

-= =3D This is automatically added to each message by the mailing script =3D-<= /p>

To recover the email address of the author of the m= essage, please change

the strange characters on the= top line to the ,, sign. You can also

look up the X= -Original-From: line in the mail header.

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= --_10E9D2D6-815F-426A-BD4A-24F4ABE928E7_-- From owner-chemistry@ccl.net Wed Apr 24 18:59:00 2019 From: "David Mannock dmannock###yahoo.com" To: CCL Subject: CCL: What is a solution Message-Id: <-53711-190424170327-13604-oZK/3J9WR4n2ph98FALhQQ{}server.ccl.net> X-Original-From: David Mannock Content-Type: multipart/alternative; boundary="----=_Part_76886_100239602.1556139681192" Date: Wed, 24 Apr 2019 21:01:21 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: David Mannock [dmannock]|[yahoo.com] ------=_Part_76886_100239602.1556139681192 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Mark, To add to what Per-Ola has said, you might be better to consider the = solution as part of a phase diagram using temperature (X) & concentration (= Y). Above saturation you will have excess water, but that line need not be = constant because of favoured interactions within the mixture. If you add a = second ionic component as you suggest, the balance of these 2 factors chang= es and as you point out there will be multiple salts formed at the saturati= on point. These forms will not precipitate at the same concentration at the= same temperature, so a greater variation in precipitation exists depending= on the stoichiometry and salt formed. I did no phase diagrams on ionic solutions but on hydrogen bonded amphiphil= es and non-bilayer structures. A good example is Turner et al 1992 Journal = of Physics B Atomic and Molecular Physics 2(11)=C2=A0=C2=B7=C2=A0November 1= 992 DOI: 10.1051/jp2:1992250 & Mannock et al. 1992 Biophys. J. 63: 1355- 68. There are similar studies on ionic amphiphiles. Dave =20 On Wednesday, April 24, 2019 1:04 AM, Mark Zottola mzottola!^!gmail.com= wrote: =20 I am teaching AP Chemistry to high school juniors.=C2=A0 In the course, th= ere is the statement that a solution of sodium chloride in water is a homog= enous mixture. I have a real problem with this characterization.=C2=A0 As a computational = chemist, I would view the bond breaking of the NaCl lattice as a chemical c= hange - the breaking of sodium-chlorine bonds.=C2=A0 More over there is the= heat of solvation for the process of solution.=C2=A0 Moreover, the sodium = ion and its partner chloride ions do not remain partners in solution.=C2=A0= Ions move freely even without stirring or other means of adding energy to = the system.=C2=A0 Finally, if I mix a potassium bromide solution with a sod= ium chloride solution and evaporate it, I would get a mixture of KCl, NaBr,= KBr and NaCl.=C2=A0 In short if chemistry is ongoing in a solution (bond b= reaking, bond making during the solvation process) then it is difficult to = call something a mixture.=C2=A0=C2=A0 I would like to do something like an MD/QMD simulation to demonstrate this,= but I only have a laptop.=C2=A0=C2=A0 My questions to this community are:1) Is it the collective opinion that mak= ing a solution is a physical and not a chemical process? I would associate = bond making and bond breaking is usually part of a chemical process.2) Is t= he NAMD/VMD combination to run hybrid QM/MM simulations reasonable to attem= pt on a laptop that runs Firefly well?=C2=A0 Can you recommend any other fr= ee packages that could do this?=C2=A0 Thanks for sharing your thoughts with me. =20 ------=_Part_76886_100239602.1556139681192 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Mark, To add to what Per-Ola has said, you might be better to co= nsider the solution as part of a phase diagram using temperature (X) & = concentration (Y). Above saturation you will have excess water, but that li= ne need not be constant because of favoured interactions within the mixture= . If you add a second ionic component as you suggest, the balance of these = 2 factors changes and as you point out there will be multiple salts formed = at the saturation point. These forms will not precipitate at the same conce= ntration at the same temperature, so a greater variation in precipitation e= xists depending on the stoichiometry and salt formed.

I did no phase diagrams on ionic solutions but on hydrogen bonded amphiphi= les and non-bilayer structures. A good example is Turner et al 1992 = Journal o= f Physics B Atomic and Molecular Physics 2(11) =C2=B7 November 1992 DOI: 1= 0.1051/jp2:1992250

& Man= nock et al. 1992 Biophys. J. 63: 1355- 68.

T= here are similar studies on ionic amphiphiles. Dave

<= br>
On Wednesday, April 24, 2019 1:04 AM, Mark Zottola mzot= tola!^!gmail.com <owner-chemistry|*|ccl.net> wrote:
<= br>
I am teaching AP Chemistry to high school juniors.  In the course, = there is the statement that a solution of sodium chloride in water is a hom= ogenous mixture.

I have a real problem with this characterization.&nbs= p; As a computational chemist, I would view the bond breaking of the NaCl l= attice as a chemical change - the breaking of sodium-chlorine bonds.  = More over there is the heat of solvation for the process of solution. = Moreover, the sodium ion and its partner chloride ions do not remain partn= ers in solution.  Ions move freely even without stirring or other mean= s of adding energy to the system.  Finally, if I mix a potassium bromi= de solution with a sodium chloride solution and evaporate it, I would get a= mixture of KCl, NaBr, KBr and NaCl.  In short if chemistry is ongoing= in a solution (bond breaking, bond making during the solvation process) th= en it is difficult to call something a mixture.  

I would like= to do something like an MD/QMD simulation to demonstrate this, but I only = have a laptop.  

My questions to this community are:
1) Is it t= he collective opinion that making a solution is a physical and not a chemic= al process? I would associate bond making and bond breaking is usually part= of a chemical process.
2) Is the NAMD/VMD combination to run hybrid QM/MM s= imulations reasonable to attempt on a laptop that runs Firefly well?  = Can you recommend any other free packages that could do this? 

Than= ks for sharing your thoughts with me.




------=_Part_76886_100239602.1556139681192-- From owner-chemistry@ccl.net Wed Apr 24 19:55:00 2019 From: "Joaquin Barroso Flores joaco_barroso(!)yahoo.com" To: CCL Subject: CCL:G: SDD basis set Message-Id: <-53712-190424191159-28987-IcFp0mYj7U8kLFUvkM4qqQ===server.ccl.net> X-Original-From: Joaquin Barroso Flores Content-Type: multipart/alternative; boundary="----=_Part_87489_514083194.1556147511551" Date: Wed, 24 Apr 2019 23:11:51 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: Joaquin Barroso Flores [joaco_barroso|*|yahoo.com] ------=_Part_87489_514083194.1556147511551 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Benoit, That 0 simply implies that the following basis set/ECP will be applied to a= ll atoms of that kind, i.e. Au 0 tells gaussian that all Au atoms will use = the same basis set/ECP. I hope this helps =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D Joaquin Barroso-Flores, Ph. D. Centro Conjunto de Investiga= cion en Quimica Sustentable Instituto de Quimica UNAM -> http://joaquinbarr= oso.wordpress.com joaquin.barroso''a''gmail.com "Blogastronom=C3=ADa": http= ://joaquinbarroso.blogspot.com =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=20 El mi=C3=A9rcoles, 24 de abril de 2019 14:18:37 GMT-5, Benoit Gearald a= blux13(-)gmail.com escribi=C3=B3: =20 =20 =20 Sent to CCL by: "Benoit=C2=A0 Gearald" [ablux13[]gmail.com] Dear CCLers, I am using SDD basis set with some heavy atoms but I don't really know how= =20 to do it properly. You can see the example I found below: ..........B3LYP/GENECP........ coordinate Ru Au 0 SDD **** C H O 0 6-31G* **** For Ru and Au there is this 0, is it the charge of the atom or what? If I have for example an ion like Ru +2, how can I specify it? Regards, Benoit -=3D This is automatically added to each message by the mailing script =3D-=C2=A0 =C2=A0 =C2=A0=C2=A0 =C2=A0 =C2=A0Subscribe/Unsubscribe:=20 =C2=A0 =C2=A0 =C2=A0Job: http://www.ccl.net/jobs=20=C2=A0 =C2=A0 =C2=A0=20 ------=_Part_87489_514083194.1556147511551 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Benoit,

That 0 simply imp= lies that the following basis set/ECP will be applied to all atoms of that = kind, i.e. Au 0 tells gaussian that all Au atoms will use the same basis se= t/ECP.

I hope this helps

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D Joaquin Barroso-Flores, Ph= . D. Centro Conjunto de Investigacion en Quimica Sustentable Instituto de Q= uimica UNAM -> http://joaquinbarroso.wordpress.com joaquin.barroso''a''g= mail.com "Blogastronom=C3=ADa": http://joaquinbarroso.blogspot.com =3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D


=20
=20
El mi=C3=A9rcoles, 24 de abril de 2019 14:18:37 GMT-5, = Benoit Gearald ablux13(-)gmail.com <owner-chemistry(a)ccl.net> escribi= =C3=B3:



Sent to CC= L by: "Benoit  Gearald" [ablux13[]gmail.com]
Dear CCLers,

I am usi= ng SDD basis set with some heavy atoms but I don't really know how
to do it properly. You can see the example I found below= :
..........B3LYP/GENECP........
coordinate
Ru Au 0
SDD
****
C H O 0<= br>
6-31G*
****
For Ru and Au there is this 0, is it the charge of the atom= or what?
If I have for example an ion like Ru +2= , how can I specify it?

Regards,

Benoit
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