From owner-chemistry@ccl.net Thu Jan 15 00:26:00 2015 From: "Sebastian Kozuch seb.kozuch^-^gmail.com" To: CCL Subject: CCL:G: gaussian basis set less charged Pseudopotentials Message-Id: <-50909-150114232439-12098-MIEw7ym/++UUcCjG3mnKpQ!^!server.ccl.net> X-Original-From: Sebastian Kozuch Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Thu, 15 Jan 2015 06:24:20 +0200 MIME-Version: 1.0 Sent to CCL by: Sebastian Kozuch [seb.kozuch##gmail.com] Maybe this work can help you. A (Nearly) Universally Applicable Method for Modeling Noncovalent Interactions Using B3LYP Edmanuel Torres and Gino A. DiLabio J. Phys. Chem. Lett., 2012, 3 (13), pp 1738–1744 http://pubs.acs.org/doi/abs/10.1021/jz300554y On 14/1/2015 8:52 PM, vijay CHILKURI vijay.gopal.c!A!gmail.com wrote: > I would like to know if one could use Pseudopotentials (in gaussian G09) for > metals/anions which are not only for core electrons. > > In other words, i want to know if it is possible to use Pseudopotentials (in > G09) for the whole atom without any basis sets and a charge (+ for metal - for > anion). -- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ..........Sebastian Kozuch........... xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ......University of North Texas...... ..........Denton, Texas, USA......... ........ seb.kozuch^^gmail.com ....... http://yfaat.ch.huji.ac.il/kozuch.htm xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx From owner-chemistry@ccl.net Thu Jan 15 05:54:01 2015 From: "Lars Goerigk lars.goerigk^-^unimelb.edu.au" To: CCL Subject: CCL:G: gaussian basis set less charged Pseudopotentials Message-Id: <-50910-150115021949-15448-e06N2QVExQkwI8lwnlgg1A=server.ccl.net> X-Original-From: Lars Goerigk Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_E0EEC4F34ABF49BCB3E9C2459630023Eunimelbeduau_" Date: Thu, 15 Jan 2015 07:19:32 +0000 MIME-Version: 1.0 Sent to CCL by: Lars Goerigk [lars.goerigk-x-unimelb.edu.au] --_000_E0EEC4F34ABF49BCB3E9C2459630023Eunimelbeduau_ Content-Type: text/plain; charset="Windows-1252" Content-Transfer-Encoding: quoted-printable Hi, I am not sure that replacing an entire basis set with a pseudopotential is = helpful, nor that Gaussian would not simply crash. What exactly do you try to calculate if I may ask? The method mentioned by Sebastian is designed for London-disperison interac= tions, and it still requires a basis set, of course. Between, a closer investigation of this approach is presented in J. Chem. Theory Comput. 2014, 10, 968. http://pubs.acs.org/doi/abs/10.1021= /ct500026v Cheers, Lars --- Dr. Lars Goerigk ARC DECRA Fellow School of Chemistry The University of Melbourne VIC 3010 Australia Research profile: http://www.chemistry.unimelb.edu.au/dr-lars-goerigk List of my publications: http://www.researcherid.com/rid/D-3717-2009 On 15 Jan 2015, at 3:24 pm, Sebastian Kozuch seb.kozuch^-^gmail.com > wrote: Sent to CCL by: Sebastian Kozuch [seb.kozuch##gmail.com] Maybe this work can help you. A (Nearly) Universally Applicable Method for Modeling Noncovalent Interacti= ons Using B3LYP Edmanuel Torres and Gino A. DiLabio J. Phys. Chem. Lett., 2012, 3 (13), pp 1738=961744 http://pubs.acs.org/doi/abs/10.1021/jz300554y On 14/1/2015 8:52 PM, vijay CHILKURI vijay.gopal.c!A!gmail.com wrote: I would like to know if one could use Pseudopotentials (in gaussian G09) fo= r metals/anions which are not only for core electrons. In other words, i want to know if it is possible to use Pseudopotentials (i= n G09) for the whole atom without any basis sets and a charge (+ for metal - = for anion). -- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ..........Sebastian Kozuch........... xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ......University of North Texas...... ..........Denton, Texas, USA......... ........ seb.kozuch[]gmail.com ....... http://yfaat.ch.huji.ac.il/kozuch.htm xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx -=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.shtmlConferences: http://server.ccl.net/chemistry/a= nnouncements/conferences/http://www.ccl.net/spammers.txt--_000_E0EEC4F34ABF49BCB3E9C2459630023Eunimelbeduau_ Content-Type: text/html; charset="Windows-1252" Content-ID: Content-Transfer-Encoding: quoted-printable Hi,
I am not sure that replacing an entire basis set with a pseudopotentia= l is helpful, nor that Gaussian would not simply crash.
What exactly do you try to calculate if I may ask?

The method mentioned by Sebastian is designed for London-disperison in= teractions, and it still requires a basis set, of course.

Between, a closer investigation of this approach is presented in
J. Chem. Theory Comput. 2014, 10, 968.  http://pubs.acs.org/doi/abs/10.1021/ct5000= 26v

Cheers,
Lars

---
Dr. Lars Goerigk
ARC DECRA Fellow
School of Chemistry
The University of Melbourne
VIC 3010
Australia

Research profile: 
List of my publications:

On 15 Jan 2015, at 3:24 pm, Sebastian Kozuch seb.kozuch^-^gmail.com <owner-chemistry(_)ccl.net> wrote:


Sent to CCL by: Sebastian Kozuch [seb.kozuch##= gmail.com]
Maybe this work can help you.

A (Nearly) Universally Applicable Method for Modeling Noncovalent Interacti= ons Using B3LYP
Edmanuel Torres and Gino A. DiLabio
J. Phys. Chem. Lett., 2012, 3 (13), pp 1738=961744

http://pubs.acs.o= rg/doi/abs/10.1021/jz300554y



On 14/1/2015 8:52 PM, vijay CHILKURI vijay.gopal.c!A!gmail.com wrote:
I would like to know if one could use Pseudopoten= tials (in gaussian G09) for
metals/anions which are not only for core electrons.

In other words, i want to know if it is possible to use Pseudopotentials (i= n
G09) for the whole atom without any basis sets and a charge (+ for meta= l - for
anion).


--
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
..........Sebastian Kozuch...........
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
......University of North Texas......
..........Denton, Texas, USA.........
........ seb.kozuch[]gmail.com .......
http://yfaat.ch.huji.ac.il/kozuch.htm
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx



-=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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    http://www.ccl.net/spammers.txt



--_000_E0EEC4F34ABF49BCB3E9C2459630023Eunimelbeduau_-- From owner-chemistry@ccl.net Thu Jan 15 08:48:01 2015 From: "Vijay Gopal Chilkuri shadyvijay-*-gmail.com" To: CCL Subject: CCL:G: gaussian basis set less charged Pseudopotentials Message-Id: <-50911-150115075500-21570-QHWnDoqpkxCJLwYXj4avsg(!)server.ccl.net> X-Original-From: Vijay Gopal Chilkuri Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Thu, 15 Jan 2015 13:53:10 -0600 MIME-Version: 1.0 Sent to CCL by: Vijay Gopal Chilkuri [shadyvijay/a\gmail.com] On Thu, Jan 15, 2015 at 07:19:32AM +0000, Lars Goerigk lars.goerigk^-^unimelb.edu.au wrote: > Hi, > I am not sure that replacing an entire basis set with a pseudopotential is helpful, nor that Gaussian would not simply crash. > What exactly do you try to calculate if I may ask? I'm trying to do embedded cluster calculations with G09. So basically there is a complex deposited on a metal surface. The complex and the adjacent ions, treated with B3LYP, are embedded (AIMP) in a metal. Such calculations are routinely done, (with all electron Pseudopotentials) but with other computational chemistry packages (MOLCAS, NWCHEM). What I'm looking for, is to know if it is possible to do embedded cluster calculations with gaussian G09 (because it is parallel and fast) using all electron (charged) pseudopotentials. > > The method mentioned by Sebastian is designed for London-disperison interactions, and it still requires a basis set, of course. > > Between, a closer investigation of this approach is presented in > J. Chem. Theory Comput. 2014, 10, 968. http://pubs.acs.org/doi/abs/10.1021/ct500026v > > Cheers, > Lars > > --- > Dr. Lars Goerigk > ARC DECRA Fellow > School of Chemistry > The University of Melbourne > VIC 3010 > Australia > > Research profile: > http://www.chemistry.unimelb.edu.au/dr-lars-goerigk > List of my publications: > http://www.researcherid.com/rid/D-3717-2009 > > On 15 Jan 2015, at 3:24 pm, Sebastian Kozuch seb.kozuch^-^gmail.com > wrote: > > > Sent to CCL by: Sebastian Kozuch [seb.kozuch##gmail.com] > Maybe this work can help you. > > A (Nearly) Universally Applicable Method for Modeling Noncovalent Interactions Using B3LYP > Edmanuel Torres and Gino A. DiLabio > J. Phys. Chem. Lett., 2012, 3 (13), pp 1738–1744 > > http://pubs.acs.org/doi/abs/10.1021/jz300554y > > > > On 14/1/2015 8:52 PM, vijay CHILKURI vijay.gopal.c!A!gmail.com wrote: > I would like to know if one could use Pseudopotentials (in gaussian G09) for > metals/anions which are not only for core electrons. > > In other words, i want to know if it is possible to use Pseudopotentials (in > G09) for the whole atom without any basis sets and a charge (+ for metal - for > anion). > > > -- > xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx > ..........Sebastian Kozuch........... > xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx > ......University of North Texas...... > ..........Denton, Texas, USA......... > ........ seb.kozuch[]gmail.com ....... > http://yfaat.ch.huji.ac.il/kozuch.htm > xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_E0EEC4F34ABF49BCB3E9C2459630023Eunimelbeduau_ > Content-Type: text/html; charset="Windows-1252" > Content-ID: > Content-Transfer-Encoding: quoted-printable > > > > > > > Hi, >
I am not sure that replacing an entire basis set with a pseudopotential is helpful, nor that Gaussian would not simply crash.
>
What exactly do you try to calculate if I may ask?
>

>
>
The method mentioned by Sebastian is designed for London-disperison interactions, and it still requires a basis set, of course.
>

>
>
Between, a closer investigation of this approach is presented in
>
J. Chem. Theory Comput. 2014, 10, 968.  http://pubs.acs.org/doi/abs/10.1021/ct500026v
>

>
>
Cheers,
>
Lars
>

>
>
>
> ---
>
> Dr. Lars Goerigk
>
> ARC DECRA Fellow
>
> School of Chemistry
>
> The University of Melbourne
>
> VIC 3010
>
> Australia
>
>
>
>
> Research profile: 
> >
> List of my publications:
> >
>
>
>
>
On 15 Jan 2015, at 3:24 pm, Sebastian Kozuch seb.kozuch^-^gmail.com <owner-chemistry~!~ccl.net> wrote:
>
>

> Sent to CCL by: Sebastian Kozuch [seb.kozuch##gmail.com]
> Maybe this work can help you.
>
> A (Nearly) Universally Applicable Method for Modeling Noncovalent Interactions Using B3LYP
> Edmanuel Torres and Gino A. DiLabio
> J. Phys. Chem. Lett., 2012, 3 (13), pp 1738–1744
>
> http://pubs.acs.org/doi/abs/10.1021/jz300554y
>
>
>
> On 14/1/2015 8:52 PM, vijay CHILKURI vijay.gopal.c!A!gmail.com wrote:
>
I would like to know if one could use Pseudopotentials (in gaussian G09) for
> metals/anions which are not only for core electrons.
>
> In other words, i want to know if it is possible to use Pseudopotentials (in
> G09) for the whole atom without any basis sets and a charge (+ for metal - for
> anion).
>
>
>
> --
> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
> ..........Sebastian Kozuch...........
> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
> ......University of North Texas......
> ..........Denton, Texas, USA.........
> ........ seb.kozuch[]gmail.com .......
> http://yfaat.ch.huji.ac.il/kozuch.htm
> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
>
>
> > >     http://www.ccl.net/cgi-bin/ccl/send_ccl_message
> >     http://www.ccl.net/cgi-bin/ccl/send_ccl_message
> > > > > >     http://www.ccl.net/spammers.txt
> >
>
>
>
>
>
> > From owner-chemistry@ccl.net Thu Jan 15 10:05:01 2015 From: "Partha Sengupta anapspsmo|-|gmail.com" To: CCL Subject: CCL: mixed solvent Message-Id: <-50912-150115092812-13975-aWrnx/gsYWYGuGjGFRmmFQ/./server.ccl.net> X-Original-From: Partha Sengupta Content-Type: multipart/alternative; boundary=001a11c347300bf4d1050cb1aad8 Date: Thu, 15 Jan 2015 19:58:05 +0530 MIME-Version: 1.0 Sent to CCL by: Partha Sengupta [anapspsmo-,-gmail.com] --001a11c347300bf4d1050cb1aad8 Content-Type: text/plain; charset=UTF-8 Friends, I am facing a problem related to using mixed solvent methanol and water. The 1:1 methanol -water solvent having dielectric constant 45.5. SCRF(pcm,Solvent=Generic,Read) is not working in G09W program. Help. Partha -- Dr. Partha Sarathi Sengupta Associate Professor Vivekananda Mahavidyalaya, Burdwan --001a11c347300bf4d1050cb1aad8 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Friends, I am facing a problem related to using mixed= solvent methanol and water. The 1:1 methanol -water solvent having dielect= ric constant 45.5. SCRF(pcm,Solvent=3DGeneric,Read) is not working in G09W = program. Help.
Partha

--
Dr. Partha Sarathi Sengupta
Associate Professor=
Vivekananda Mahavidyalaya, Burdwan
--001a11c347300bf4d1050cb1aad8-- From owner-chemistry@ccl.net Thu Jan 15 16:44:01 2015 From: "Igors Mihailovs igors.mihailovs0(!)gmail.com" To: CCL Subject: CCL:G: mixed solvent Message-Id: <-50913-150115123205-12063-0T/10aKR91ITypyo7sFl7A^^server.ccl.net> X-Original-From: Igors Mihailovs Content-Type: multipart/alternative; boundary=001a1133afa0c71a63050cb43bf1 Date: Thu, 15 Jan 2015 19:31:39 +0200 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igors.mihailovs0**gmail.com] --001a1133afa0c71a63050cb43bf1 Content-Type: text/plain; charset=UTF-8 Dear Partha, Gaussian wants from You *_two_* solvent parameters for PCM, _eps_ (static dielectric constant) and _epsinf_ (dynamic, or optical, dielectric constant) to be provided in additional input section (after molecular coordinates table and a blank line). If You do not know the dynamic one (usually the static is given in textbooks), You may try using epsinf = 1; this would correspond to very slow relaxation, capable to describe fully relaxed solvent shell (which has physical meaning for photon emission or adiabatic ionization / electron affinity). Or, I have never tried that, You can specify the option "Dielectric=45.5" instead of "Solvent=Generic", which probably does the same. With best wishes, Igors Mihailovs (engineer) Institute of Solid State Physics University of Latvia 2015-01-15 16:28 GMT+02:00 Partha Sengupta anapspsmo|-|gmail.com < owner-chemistry]~[ccl.net>: > Friends, I am facing a problem related to using mixed solvent methanol and > water. The 1:1 methanol -water solvent having dielectric constant 45.5. > SCRF(pcm,Solvent=Generic,Read) is not working in G09W program. Help. > Partha > > -- > Dr. Partha Sarathi Sengupta > Associate Professor > Vivekananda Mahavidyalaya, Burdwan > --001a1133afa0c71a63050cb43bf1 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Partha,

Gaussian wants from You = _two_ solvent parameters for PCM, _eps_ (static dielectric constant) an= d _epsinf_ (dynamic, or optical, dielectric constant) to be provided in add= itional input section (after molecular coordinates table and a blank line).= If You do not know the dynamic one (usually the static is given in textboo= ks), You may try using epsinf =3D 1; this would correspond to very slow rel= axation, capable to describe fully relaxed solvent shell (which has physica= l meaning for photon emission or adiabatic ionization / electron affinity).= Or, I have never tried that, You can specify the option "Dielectric= =3D45.5" instead of "Solvent=3DGeneric", which probably does= the same.

With best wishes,
Igors Mihailovs (engineer)=
Institute of Solid State Physics
University of= Latvia


2015-01-15 16:28 GMT+02:00 Partha Sengupta a= napspsmo|-|gmail.com <= ;owner-chemist= ry]~[ccl.net>:
Friends, I am facing a problem related to using mixed solvent metha= nol and water. The 1:1 methanol -water solvent having dielectric constant 4= 5.5. SCRF(pcm,Solvent=3DGeneric,Read) is not working in G09W program. Help.=
Partha

--
Dr. Partha Sarathi Sengupta
Associate Professor
Viv= ekananda Mahavidyalaya, Burdwan

--001a1133afa0c71a63050cb43bf1-- From owner-chemistry@ccl.net Thu Jan 15 20:56:01 2015 From: "Lars Goerigk lars.goerigk/a\unimelb.edu.au" To: CCL Subject: CCL:G: gaussian basis set less charged Pseudopotentials Message-Id: <-50914-150115190202-19621-bvNxekP5mXUoFpr+u4/7vQ.:.server.ccl.net> X-Original-From: Lars Goerigk Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_3C9F64A59E7A47E4BF965FB49B66A167unimelbeduau_" Date: Fri, 16 Jan 2015 00:00:51 +0000 MIME-Version: 1.0 Sent to CCL by: Lars Goerigk [lars.goerigk-$-unimelb.edu.au] --_000_3C9F64A59E7A47E4BF965FB49B66A167unimelbeduau_ Content-Type: text/plain; charset="Windows-1252" Content-Transfer-Encoding: quoted-printable I think in that case you should directly contact Gaussian for help. Lars --- Dr. Lars Goerigk ARC DECRA Fellow School of Chemistry The University of Melbourne VIC 3010 Australia Research profile: http://www.chemistry.unimelb.edu.au/dr-lars-goerigk List of my publications: http://www.researcherid.com/rid/D-3717-2009 On 16 Jan 2015, at 6:53 am, Vijay Gopal Chilkuri shadyvijay-*-gmail.com > wr= ote: Sent to CCL by: Vijay Gopal Chilkuri [shadyvijay/a\gmail.com] On Thu, Jan 15, 2015 at 07:19:32AM +0000, Lars Goerigk lars.goerigk^-^unime= lb.edu.au wrote: Hi, I am not sure that replacing an entire basis set with a pseudopotential is = helpful, nor that Gaussian would not simply crash. What exactly do you try to calculate if I may ask? I'm trying to do embedded cluster calculations with G09. So basically there= is a complex deposited on a metal surface. The complex and the adjacent ions, treated with B3LYP, are embedded (AIMP) in a metal. Such calculations are routinely done, (with all electron Pseudopotentials) = but with other computational chemistry packages (MOLCAS, NWCHEM). What I'm looking for, is to know if it is possible to do embedded cluster calculations with gaussian G09 (because it is parallel and fast) using all electron (charged) pseudopotentials. The method mentioned by Sebastian is designed for London-disperison interac= tions, and it still requires a basis set, of course. Between, a closer investigation of this approach is presented in J. Chem. Theory Comput. 2014, 10, 968. http://pubs.acs.org/doi/abs/10.1021= /ct500026v Cheers, Lars --- Dr. Lars Goerigk ARC DECRA Fellow School of Chemistry The University of Melbourne VIC 3010 Australia Research profile: http://www.chemistry.unimelb.edu.au/dr-lars-goerigk List of my publications: http://www.researcherid.com/rid/D-3717-2009 On 15 Jan 2015, at 3:24 pm, Sebastian Kozuch seb.kozuch^-^gmail.com > wr= ote: Sent to CCL by: Sebastian Kozuch [seb.kozuch##gmail.com] Maybe this work can help you. A (Nearly) Universally Applicable Method for Modeling Noncovalent Interacti= ons Using B3LYP Edmanuel Torres and Gino A. DiLabio J. Phys. Chem. Lett., 2012, 3 (13), pp 1738=961744 http://pubs.acs.org/doi/abs/10.1021/jz300554y On 14/1/2015 8:52 PM, vijay CHILKURI vijay.gopal.c!A!gmail.com wrote: I would like to know if one could use Pseudopotentials (in gaussian G09) fo= r metals/anions which are not only for core electrons. In other words, i want to know if it is possible to use Pseudopotentials (i= n G09) for the whole atom without any basis sets and a charge (+ for metal - = for anion). -- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ..........Sebastian Kozuch........... xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ......University of North Texas...... ..........Denton, Texas, USA......... ........ seb.kozuch[]gmail.com ....... http://yfaat.ch.huji.ac.il/kozuch.htm xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxhttp://www.ccl.net/cgi-bin/ccl/send_cc= l_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spa= mmers.txt--_000_E0EEC4F34ABF49BCB3E9C2459630023Eunimelbeduau_ Content-Type: text/html; charset=3D"Windows-1252" Content-ID: Content-Transfer-Encoding: quoted-printable Hi,
I am not sure that replacing an entire basis set with a pseudopotentia= l is helpful, nor that Gaussian would not simply crash.
What exactly do you try to calculate if I may ask?

The method mentioned by Sebastian is designed for London-disperison in= teractions, and it still requires a basis set, of course.

Between, a closer investigation of this approach is presented in
J. Chem. Theory Comput. 2014, 10, 968.  http://pubs.acs.org/doi/abs/10.1021/ct5000= 26v

Cheers,
Lars

---
Dr. Lars Goerigk
ARC DECRA Fellow
School of Chemistry
The University of Melbourne
VIC 3010
Australia

Research profile: 
List of my publications:

On 15 Jan 2015, at 3:24 pm, Sebastian Kozuch seb.kozuch^-^gmail.com <owner-chemistry~!~ccl.net> wrote:


Sent to CCL by: Sebastian Kozuch [seb.kozuch##= gmail.com]
Maybe this work can help you.

A (Nearly) Universally Applicable Method for Modeling Noncovalent Interacti= ons Using B3LYP
Edmanuel Torres and Gino A. DiLabio
J. Phys. Chem. Lett., 2012, 3 (13), pp 1738=961744

http://pubs.acs.o= rg/doi/abs/10.1021/jz300554y



On 14/1/2015 8:52 PM, vijay CHILKURI vijay.gopal.c!A!gmail.com wrote:
I would like to know if one could use Pseudopoten= tials (in gaussian G09) for
metals/anions which are not only for core electrons.

In other words, i want to know if it is possible to use Pseudopotentials (i= n
G09) for the whole atom without any basis sets and a charge (+ for meta= l - for
anion).


--
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
..........Sebastian Kozuch...........
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
......University of North Texas......
..........Denton, Texas, USA.........
........ seb.kozuch[]gmail.com .......
http://yfaat.ch.huji.ac.il/kozuch.htm
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx


    http://www.ccl.net/cgi-bin/ccl/send_ccl_message
    http://www.ccl.net/cgi-bin/ccl/send_ccl_message
    http://www.ccl.net/spammers.txt



-=3D This is automatically added to each message by the mailing script =3D-E-mail to subscribers: CHEMISTRY|ccl.net or use:E-mail to administrators: CHEMISTRY-REQUEST|ccl.net or usehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_3C9F64A59E7A47E4BF965FB49B66A167unimelbeduau_ Content-Type: text/html; charset="Windows-1252" Content-ID: <674200204CA65B4AA48A1D10B058D503|unimelb.edu.au> Content-Transfer-Encoding: quoted-printable I think in that case you should directly contact Gaussian for help.

Lars


---
Dr. Lars Goerigk
ARC DECRA Fellow
School of Chemistry
The University of Melbourne
VIC 3010
Australia

Research profile: 
List of my publications:

On 16 Jan 2015, at 6:53 am, Vijay Gopal Chilkuri shadyvijay-*-gmail.com <owner-chemistry|ccl.net> wrote:


Sent to CCL by: Vijay Gopal Chilkuri [shadyvijay/a\gmail.com]
On Thu, Jan 15, 2015 at 07:19:32AM +0000, Lars Goerigk lars.goerigk^-^<= a href=3D"http://unimelb.edu.au">unimelb.edu.au wrote:
Hi,
I am not sure that replacing an entire basis set with a pseudopotential is = helpful, nor that Gaussian would not simply crash.
What exactly do you try to calculate if I may ask?

I'm trying to do embedded cluster calculations with G09. So basically there= is a complex
deposited on a metal surface. The complex and the adjacent ions, treated with B3LYP, are embedded (AIMP) in a metal.
Such calculations are routinely done, (with all electron Pseudopotentials) = but
with other computational chemistry packages (MOLCAS, NWCHEM).

What I'm looking for, is to know if it is possible to do embedded cluster calculations with gaussian G09 (because it is parallel and fast) using all<= br> electron (charged) pseudopotentials.


The method mentioned by Sebastian is designed for London-disperison interac= tions, and it still requires a basis set, of course.

Between, a closer investigation of this approach is presented in
J. Chem. Theory Comput. 2014, 10, 968.  http://pubs.acs.org/doi/abs/10.1021/ct500026v

Cheers,
Lars

---
Dr. Lars Goerigk
ARC DECRA Fellow
School of Chemistry
The University of Melbourne
VIC 3010
Australia

Research profile:
http://www.= chemistry.unimelb.edu.au/dr-lars-goerigk
List of my publications:
http://www.researcherid.com/rid/D-3717-2009

On 15 Jan 2015, at 3:24 pm, Sebastian Kozuch seb.kozuch^-^gmail.com<http= ://gmail.com> <owner-chemistry~!~ccl.net<mailto:owner-chemistry~!~= ccl.net>> wrote:


Sent to CCL by: Sebastian Kozuch [seb.kozuch##gmail.com<http://gmail.com= >]
Maybe this work can help you.

A (Nearly) Universally Applicable Method for Modeling Noncovalent Interacti= ons Using B3LYP
Edmanuel Torres and Gino A. DiLabio
J. Phys. Chem. Lett., 2012, 3 (13), pp 1738=961744

http://pubs.acs.org/doi/abs/10.1021/jz300554y



On 14/1/2015 8:52 PM, vijay CHILKURI vijay.gopal.c!A!gmail.com wrote:
I would like to know if one could use Pseudopotentials (in gaussian G09) fo= r
metals/anions which are not only for core electrons.

In other words, i want to know if it is possible to use Pseudopotentials (i= n
G09) for the whole atom without any basis sets and a charge (+ for meta= l - for
anion).


--
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..........Sebastian Kozuch...........
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..........Denton, Texas, USA.........
........ seb.kozuch[]gmail.com .......
http://yfaat.ch.huji.ac.il/kozuch.htm
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Hi,
<div>I am not sure that replacing an entire basis set with a pseudopo= tential is helpful, nor that Gaussian would not simply crash.</div> <div>What exactly do you try to calculate if I may ask?</div> <div><br>
</div>
<div>The method mentioned by Sebastian is designed for London-disperi= son interactions, and it still requires a basis set, of course.</div>=
<div><br>
</div>
<div>Between, a closer investigation of this approach is presented in= </div>
<div>J. Chem. Theory Comput. 2014, 10, 968. &nbsp;<a href=3D&q= uot;http://pubs.acs.org/doi/abs/10.1021/ct500026v">http://pubs.acs.= org/doi/abs/10.1021/ct500026v</a></div>
<div><br>
</div>
<div>Cheers,</div>
<div>Lars</div>
<div><br>
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Dr. Lars Goerigk</div>
<div style=3D"color: rgb(0, 0, 0); font-family: Helvetica; font-siz= e: 12px; font-style: normal; font-variant: normal; font-weight: normal; let= ter-spacing: normal; line-height: normal; orphans: auto; text-align: start;= text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;&q= uot;>
ARC DECRA Fellow</div>
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School of Chemistry</div>
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The University of Melbourne</div>
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Research profile:&nbsp;</div>
<div style=3D"color: rgb(0, 0, 0); font-family: Helvetica; font-siz= e: 12px; font-style: normal; font-variant: normal; font-weight: normal; let= ter-spacing: normal; line-height: normal; orphans: auto; text-align: start;= text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;&q= uot;>
<a href=3D"http://www.chemistry.unimelb.edu.au/dr-lars-goerigk"= ;>http://www.chemistry.unimelb.edu.au/dr-lars-goerigk</a></div&= gt;
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List of my publications:</div>
<div style=3D"color: rgb(0, 0, 0); font-family: Helvetica; font-siz= e: 12px; font-style: normal; font-variant: normal; font-weight: normal; let= ter-spacing: normal; line-height: normal; orphans: auto; text-align: start;= text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;&q= uot;>
<a href=3D"http://www.researcherid.com/rid/D-3717-2009">htt= p://www.researcherid.com/rid/D-3717-2009</a></div>
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<div>
<div>On 15 Jan 2015, at 3:24 pm, Sebastian Kozuch seb.kozuch^-^<a = href=3D"http://gmail.com">gmail.com</a> &lt;<a hr= ef=3D"mailto:owner-chemistry~!~ccl.net">owner-chemistry~!~ccl.= net</a>&gt; wrote:</div>
<br class=3D"Apple-interchange-newline">
<blockquote type=3D"cite"><br>
Sent to CCL by: Sebastian Kozuch [seb.kozuch##<a href=3D"http://gma= il.com">gmail.com</a>]<br>
Maybe this work can help you.<br>
<br>
A (Nearly) Universally Applicable Method for Modeling Noncovalent Interacti= ons Using B3LYP<br>
Edmanuel Torres and Gino A. DiLabio<br>
J. Phys. Chem. Lett., 2012, 3 (13), pp 1738=961744<br>
<br>
<a href=3D"http://pubs.acs.org/doi/abs/10.1021/jz300554y">h= ttp://pubs.acs.org/doi/abs/10.1021/jz300554y</a><br>
<br>
<br>
<br>
On 14/1/2015 8:52 PM, vijay CHILKURI vijay.gopal.c!A!gmail.com wrote:<br= >
<blockquote type=3D"cite">I would like to know if one could= use Pseudopotentials (in gaussian G09) for<br>
metals/anions which are not only for core electrons.<br>
<br>
In other words, i want to know if it is possible to use Pseudopotentials (i= n<br>
G09) for the whole atom without any basis sets and a charge (&#43; for = metal - for<br>
anion).<br>
</blockquote>
<br>
<br>
-- <br>
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx<br>
..........Sebastian Kozuch...........<br>
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx<br>
......University of North Texas......<br>
..........Denton, Texas, USA.........<br>
........ seb.kozuch[]gmail.com .......<br>
http://yfaat.ch.huji.ac.il/kozuch.htm<br>
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx<br>
<br>
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