From owner-chemistry@ccl.net Mon Jan 6 00:23:01 2020 From: "Mark Zottola mzottola(~)gmail.com" To: CCL Subject: CCL:G: GAMESS Issue Message-Id: <-53922-200106002058-30036-n/XrxpcDMUv96OIXyET2mg_._server.ccl.net> X-Original-From: Mark Zottola Content-Type: multipart/alternative; boundary="000000000000b6c7f6059b71d285" Date: Mon, 6 Jan 2020 14:20:41 +0900 MIME-Version: 1.0 Sent to CCL by: Mark Zottola [mzottola^gmail.com] --000000000000b6c7f6059b71d285 Content-Type: text/plain; charset="UTF-8" Despite this being the secondary Gaussian support desk, I am hoping I can get an answer to my GAMESS issue (from Iowa State, not Firefly from Moscow State). I am trying to run a PCM calculation on either a zinc complex or a magnesium complex. When I do, I get an atomic radius of 0.000 for the metal ion. The job subsequently aborts. Since these atomic radii used in the calculation are hard-coded, is there any way to introduce a value for the metal ion to let the calculation proceed? I should mention I am trying to do this calculation in a medium which would simulate water. Thank you. --000000000000b6c7f6059b71d285 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Des= pite this being the secondary Gaussian support desk, I am hoping I can get = an answer to my GAMESS issue (from Iowa State, not Firefly from Moscow Stat= e).

<= div class=3D"gmail_default" style=3D"font-size:large">I am trying to run a = PCM calculation on either a zinc complex or a magnesium complex.=C2=A0 When= I do, I get an atomic radius of 0.000 for the metal ion.=C2=A0 The job sub= sequently aborts.=C2=A0 Since these atomic radii used in the calculation ar= e hard-coded, is there any way to introduce a value for the metal ion to le= t the calculation proceed?=C2=A0=C2=A0

I should mention I am trying to do this calculation in a medi= um which would simulate water.=C2=A0=C2=A0

Thank you.
--000000000000b6c7f6059b71d285-- From owner-chemistry@ccl.net Mon Jan 6 06:19:00 2020 From: "Peter Burger burger__chemie.uni-hamburg.de" To: CCL Subject: CCL:G: G CAM-B3LYP with VWN 5 Message-Id: <-53923-200106040503-30416-DUxjutQWQLGgcy5ZkTtgow()server.ccl.net> X-Original-From: "Peter Burger" Date: Mon, 6 Jan 2020 04:04:59 -0500 Sent to CCL by: "Peter Burger" [burger!A!chemie.uni-hamburg.de] Dear colleagues, is there a way to use VWN-5 rather than VWN-3 for the CAM-B3LYP DFT functional in Gaussian 16? Many thx in advance Peter From owner-chemistry@ccl.net Mon Jan 6 09:15:01 2020 From: "Mo Fateh mo.fateh]*[yahoo.com" To: CCL Subject: CCL: The best method to calculate the ionization potential of organic mol. Message-Id: <-53924-200106090054-11363-1CZ4bmYDqnF5HypZCMZUnQ*_*server.ccl.net> X-Original-From: "Mo Fateh" Date: Mon, 6 Jan 2020 09:00:52 -0500 Sent to CCL by: "Mo Fateh" [mo.fateh ~ yahoo.com] Dear CCL subscribers, I want to calculate the global reactivity parameters of some organic molecules as corrosion inhibitors. As you know, these parameters depends on the ionization potential and electron affinity. For example, the absolute hardness can be computed through this equation: =((I-A))/2 where I and A are ionization potential and electron affinity, respectively. The survey on how to calculate I and A using DFT method yielded three methods of computation. 1- Koopman method (e.g. I = -E(HOMO) & A =-E(LUMO) 2- Vertical method (e.g. I=E(N-1)- E(N) at fixed geometry) 3- Adiabatic method (e.g. I=E(N-1)- E(N) at optimized geometries) Which one is the most reliable in such project? Regards, MO From owner-chemistry@ccl.net Mon Jan 6 13:27:00 2020 From: "Ambrish K Srivastava ambrishphysics()gmail.com" To: CCL Subject: CCL: The best method to calculate the ionization potential of organic mol. Message-Id: <-53925-200106132601-5685-Bred89wwmnev8sg/AZCy/A,server.ccl.net> X-Original-From: Ambrish K Srivastava Content-Type: multipart/alternative; boundary="0000000000004f3e18059b7ccaea" Date: Mon, 6 Jan 2020 23:55:43 +0530 MIME-Version: 1.0 Sent to CCL by: Ambrish K Srivastava [ambrishphysics[*]gmail.com] --0000000000004f3e18059b7ccaea Content-Type: text/plain; charset="UTF-8" Dear Mo Fateh, Adiabatic ionization potential (which I prefer to say energy but I will not discourage you if you say potential) is generally preferred. It is very obvious if you think what is ionization? Good luck, Ambrish On Mon, Jan 6, 2020 at 9:49 PM Mo Fateh mo.fateh]*[yahoo.com < owner-chemistry^_^ccl.net> wrote: > > Sent to CCL by: "Mo Fateh" [mo.fateh ~ yahoo.com] > Dear CCL subscribers, > > I want to calculate the global reactivity parameters of some organic > molecules as corrosion inhibitors. As you know, these parameters depends > on > the ionization potential and electron affinity. For example, the absolute > hardness can be computed through this equation: =((I-A))/2 where I and A > are ionization potential and electron affinity, respectively. The survey > on > how to calculate I and A using DFT method yielded three methods of > computation. > > 1- Koopman method (e.g. I = -E(HOMO) & A =-E(LUMO) > 2- Vertical method (e.g. I=E(N-1)- E(N) at fixed geometry) > 3- Adiabatic method (e.g. I=E(N-1)- E(N) at optimized geometries) > > Which one is the most reliable in such project? > > Regards, > MO> > > -- Dr. Ambrish K. Srivastava, Ph.D. Assistant Professor Department of Physics, DDU Gorakhpur University, Gorakhpur, 273009, India Google Scholar: http://scholar.google.co.in/citations?user=XTcgp1EAAAAJ Research Gate: https://www.researchgate.net/profile/Ambrish_K_Srivastava Website: http://draksrivastava.weebly.com/ -------------------------------------------------------- Associate Editor and Manager Journal of Scientific Research and Advances (ISSN: 2395-0226) http://jsciresadv.com/ --0000000000004f3e18059b7ccaea Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Mo Fateh,
Adiabatic ionization potential (which I= prefer to say energy but I will not discourage you if you say potential) i= s generally preferred. It is very obvious if you think what is ionization?= =C2=A0
Good luck,
Ambrish

On Mon, Jan 6, 2020 at 9= :49 PM Mo Fateh mo.fateh]*[yahoo.com <<= a href=3D"mailto:owner-chemistry^_^ccl.net">owner-chemistry^_^ccl.net> w= rote:

Sent to CCL by: "Mo=C2=A0 Fateh" [mo.fateh ~ yahoo.com]
Dear CCL subscribers,

I want to calculate the global reactivity parameters of some organic
molecules as corrosion inhibitors. As you know, these parameters depends on=
the ionization potential and electron affinity. For example, the absolute <= br> hardness can be computed through this equation: =3D((I-A))/2 where I and A =
are ionization potential and electron affinity, respectively. The survey on=
how to calculate I and A using DFT method yielded three methods of
computation.

1- Koopman method (e.g. I =3D -E(HOMO) & A =3D-E(LUMO)
2- Vertical method (e.g. I=3DE(N-1)- E(N) at fixed geometry)
3- Adiabatic method (e.g. I=3DE(N-1)- E(N) at optimized geometries)

Which one is the most reliable in such project?

Regards,
MO



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY^_^ccl.net or use:
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=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/s= end_ccl_message
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/chemistry/sub_un= sub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
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Search Messages: http://www.ccl.net/chemistry/sear= chccl/index.shtml
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RTFI: http://www.ccl.net/chemistry/aboutccl/ins= tructions/




--
Dr. Ambrish K. Srivastava,= Ph.D.
Assistant Professor
Department of Physics, DDU Gorakhpur Unive= rsity, Gorakhpur, 273009, India
Google Scholar: http://scho= lar.google.co.in/citations?user=3DXTcgp1EAAAAJ
Research Gate: https://www.researchgate.net/profile/Ambrish_K_Srivastava
Web= site: http:= //draksrivastava.weebly.com/
---------------------------------------= -----------------
Associate Editor and Manager
Journal of Scientific = Research and Advances (ISSN: 2395-0226)
http://jsciresadv.com/






=


--0000000000004f3e18059b7ccaea-- From owner-chemistry@ccl.net Mon Jan 6 17:28:01 2020 From: "Daniel Glossman-Mitnik dglossman _ gmail.com" To: CCL Subject: CCL: The best method to calculate the ionization potential of organic mol. Message-Id: <-53926-200106172644-1726-2EDJULzJLg2FBYOH1oJFpA..server.ccl.net> X-Original-From: Daniel Glossman-Mitnik Content-Type: multipart/alternative; boundary="00000000000012c832059b80274b" Date: Mon, 6 Jan 2020 15:26:25 -0700 MIME-Version: 1.0 Sent to CCL by: Daniel Glossman-Mitnik [dglossman_._gmail.com] --00000000000012c832059b80274b Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Dear Mo Fateh, Regarding your question about the correct way of calculation the Ionization Energy I and the electron Affinity A for the determination of the chemical reactivity descriptors that arise from Conceptual DFT, I would like to remember that the original definitions of those descriptors refers to the variation of the electronic energy with the number of electrons in the form of a derivative at constant external potential. This means that when you go to the finite difference forms of these expressions, the corresponding vertical I and A must be used and not the adiabatic ones. The Koopmans' theorem (note that it is Koopmans, not Koopman) does not (theoretically) hold within DFT and it has been always used as approximation. However, there is another theorem that it is valid within Generalized Kohn-Sham model (GKS) that validates the use of E(HOMO as -I. This does not hold for A and the LUMO, but it can be said that A is equal to -E(HOMO) of the anion. From a practical point of view, if the E(HOMO) of the anion is equal to the E(LUMO) of the neutral, then this counterpart of Koopmans' theorem will hold within DFT. Indeed this is an approximation, and its accuracy will be depending on the model chemistry chosen for your calculations. In our research group, we have been doing investigations to find the best model chemistry that satisfies this approximation and our published results show that the MN12SX/Def2TZVP/H20 reproduce the values with great accuracy. Of course, there could be another combinations that could help (including tuned density functionals to get the desired Koopmans behavior) but most of the usually recommended density functionals are not useful in this regard. Lastly, one should ask the question about why to use the approximation instead of the finite difference calculation. This will depend on the molecular systems that you are searching. If your studies are directed to 4- or 5-heavy atoms molecules (as it was common many years ago), then the best way of to calculate the energies directly. If your are instead studying large molecules (as it is common nowadays, i.e. biological molecules), then it is better to use the approximation because large molecules are harder to converge, and that this particularly true for the cation and anion. Best regards, Dani ***************************************************************************= ********************************************** *Dr. Daniel Glossman-Mitnik* Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energ=C3= =ADa, Centro de Investigaci=C3=B3n en Materiales Avanzados, Chihuahua, Chih 31136= , Mexico Tel=C3=A9fono: +52 614 4391151 Lab: +52 614 4394805 E-mail: daniel.glossman^^cimav.edu.mx dglossman^^gmail.com WEB Page: http://cimav.edu.mx/investigacion/medio-ambiente-y-energia/area-quimica-com= putacional/ ***************************************************************************= ********************************************** El lun., 6 ene. 2020 a las 9:21, Mo Fateh mo.fateh]*[yahoo.com (< owner-chemistry^^ccl.net>) escribi=C3=B3: > > Sent to CCL by: "Mo Fateh" [mo.fateh ~ yahoo.com] > Dear CCL subscribers, > > I want to calculate the global reactivity parameters of some organic > molecules as corrosion inhibitors. As you know, these parameters depends > on > the ionization potential and electron affinity. For example, the absolute > hardness can be computed through this equation: =3D((I-A))/2 where I and = A > are ionization potential and electron affinity, respectively. The survey > on > how to calculate I and A using DFT method yielded three methods of > computation. > > 1- Koopman method (e.g. I =3D -E(HOMO) & A =3D-E(LUMO) > 2- Vertical method (e.g. I=3DE(N-1)- E(N) at fixed geometry) > 3- Adiabatic method (e.g. I=3DE(N-1)- E(N) at optimized geometries) > > Which one is the most reliable in such project? > > Regards, > MO > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --00000000000012c832059b80274b Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Mo Fateh,

Regarding your question = about the correct way of calculation the Ionization Energy I and the electr= on Affinity A for the determination of the chemical reactivity descriptors = that arise from Conceptual DFT, I would like to remember that the original = definitions of those descriptors refers to the variation of the electronic = energy with the number of electrons in the form of a derivative at constant= external potential.=C2=A0 This means that when you go to the finite differ= ence forms of these expressions, the corresponding vertical I and A must be= used and not the adiabatic ones.

The Koopmans'= ; theorem (note that it is Koopmans, not Koopman) does not (theoretically) = hold within DFT and it has been always used as approximation. However, ther= e is another theorem that it is valid within Generalized Kohn-Sham model (G= KS) that validates the use of E(HOMO as -I. This does not hold for A and th= e LUMO, but it can be said that A is equal to -E(HOMO) of the anion. From a= practical point of view, if the E(HOMO) of the anion is equal to the E(LUM= O) of the neutral, then this counterpart of Koopmans' theorem will hold= within DFT. Indeed this is an approximation, and its accuracy will be depe= nding on the model chemistry chosen for your calculations. In our research = group, we have been doing investigations to find the best model chemistry t= hat satisfies this approximation and our published results show that the MN= 12SX/Def2TZVP/H20 reproduce the values with great accuracy. Of course, ther= e could be another combinations that could help (including tuned density fu= nctionals to get the desired Koopmans behavior) but most of the usually rec= ommended density functionals are not useful in this regard.

<= /div>
=C2=A0Lastly, one should ask the question about why to use the ap= proximation instead of the finite difference calculation. This will depend = on the molecular systems that you are searching. If your studies are direct= ed to 4- or 5-heavy atoms molecules (as it was common many years ago), then= the best way of to calculate the energies directly. If your are instead st= udying large molecules (as it is common nowadays, i.e. biological molecules= ), then it is better to use the approximation because large molecules are h= arder to converge, and that this particularly true for the cation and anion= .

Best regards,

Dani=C2= =A0 =C2=A0 =C2=A0=C2=A0
**********************************************************************= ***************************************************
Dr. Daniel Glossm= an-Mitnik

Laboratorio Virtual NANOCOSMOS, Departamento de Medio = Ambiente y Energ=C3=ADa,=C2=A0
Centro de Investigaci= =C3=B3n en Materiales Avanzados, Chihuahua, Chih 31136, Mexico
Tel=C3=A9fono: +52 614 4391151=C2=A0 =C2=A0 Lab: +52 614 4394805E-mail:=C2=A0 daniel.glossman^^cimav.edu.mx=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 <= a href=3D"mailto:dglossman^^gmail.com" target=3D"_blank">dglossman^^gmail.com=

**********= ***************************************************************************= ************************************


El lun., 6 ene. 2020 a las 9:21, Mo Fateh m= o.fateh]*[yahoo.com (<owner-chemistry^^ccl.net>) escribi=C3=B3:

Sent to CCL by: "Mo=C2=A0 Fateh" [mo.fateh ~ yahoo.com]
Dear CCL subscribers,

I want to calculate the global reactivity parameters of some organic
molecules as corrosion inhibitors. As you know, these parameters depends on=
the ionization potential and electron affinity. For example, the absolute <= br> hardness can be computed through this equation: =3D((I-A))/2 where I and A =
are ionization potential and electron affinity, respectively. The survey on=
how to calculate I and A using DFT method yielded three methods of
computation.

1- Koopman method (e.g. I =3D -E(HOMO) & A =3D-E(LUMO)
2- Vertical method (e.g. I=3DE(N-1)- E(N) at fixed geometry)
3- Adiabatic method (e.g. I=3DE(N-1)- E(N) at optimized geometries)

Which one is the most reliable in such project?

Regards,
MO



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY^^ccl.net or use:
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=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/s= end_ccl_message
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/chemistry/sub_un= sub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemist= ry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/sear= chccl/index.shtml
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/ins= tructions/


--00000000000012c832059b80274b--