From owner-chemistry@ccl.net Sat Jan 18 05:00:00 2014 From: "moni haji hajimonir-*-gmail.com" To: CCL Subject: CCL:G: Calculating enthalpy of reaction in solution using Gaussian Message-Id: <-49566-140118045739-20145-7PsYfBPBEsHUvUKgHqKZRw,+,server.ccl.net> X-Original-From: "moni haji" Date: Sat, 18 Jan 2014 04:57:38 -0500 Sent to CCL by: "moni haji" [hajimonir!^!gmail.com] Dear all, I will appreciate it if you help me,how can I calculate enthalpy of reaction in solution? I can calculate G value in solution using delta G(solvation) but computing dH(solvation) is not possible in Gaussian. Regard, Moni From owner-chemistry@ccl.net Sat Jan 18 11:53:01 2014 From: "ajay mr mr.ajay.mr/./gmail.com" To: CCL Subject: CCL:G: Basic set selection Message-Id: <-49567-140118025823-15223-DirA09aeh+G0dAgpzKU8yA]-[server.ccl.net> X-Original-From: ajay mr Content-Type: multipart/alternative; boundary=047d7b5dadd06ffede04f03a058a Date: Sat, 18 Jan 2014 13:27:56 +0530 MIME-Version: 1.0 Sent to CCL by: ajay mr [mr.ajay.mr()gmail.com] --047d7b5dadd06ffede04f03a058a Content-Type: text/plain; charset=ISO-8859-1 Thank you all for your informative information. I my question I was tried to ask the difference between 6-31+g(d) vs 6-31+g(d'). Unfortunately the sign ' (dash) was missed. Let me paste the question part again. Thanks in advance for your responses. I am not much familiar with computational chemistry and unable to understand many DFT/G09 technical terms. I was reading a paper and saw a calculation which was performed using with a 6-31+g(d) basis set for silicon, a 6-31+g(d') basis set for oxygen, fluorine, nitrogen and all carbon and hydrogen atoms involved in bridging interactions. A 6-31g basis set was used for all remaining carbon and hydrogen atoms. my questions are, a) What is the difference between 6-31+g(d) vs 6-31+g(d')? (*d dash *) b) How can we make the input file for these kind of calculations? (G09 input files with different basic sets for different atoms) c) What would be the reasons to select different basic sets for different atoms (in a single molecule)? Why they did not perform a calculation with 6-31+g(d)for all atoms? with regards Dr. M. R. Ajayakumar School of Physical Sciences Jawaharlal Nehru University New Delhi - 110 067 On Fri, Jan 17, 2014 at 10:38 PM, Dr. Vitaly Chaban vvchaban:+:gmail.com < owner-chemistry-*-ccl.net> wrote: > > Sent to CCL by: "Dr. Vitaly Chaban" [vvchaban+*+gmail.com] > > > > I am not much familiar with computational chemistry and unable to > understand > > many DFT/G09 technical terms. I was reading a paper and saw a calculation > > which was performed using with a 6-31+g(d) basis set for silicon, a > 6-31+g(d) > > basis set for oxygen, fluorine, nitrogen and all carbon and hydrogen > atoms > > involved in bridging interactions. A 6-31g basis set was used for all > > remaining carbon and hydrogen atoms. > > > > my questions are, > > > > a) What is the difference between 6-31g(d) vs 6-31+g(d)? > > The difference is in diffuse functions. See more about notations here: > http://en.wikipedia.org/wiki/Basis_set_(chemistry) > > > > b) How can we make the input file for these kind of calculations? > > I do not know if this trick is possible in Gaussian. > > > c) What would be the reasons to select different basic sets for different > > atoms? Why they did not perform a calculation with 6-31+g(d)for all > atoms? > > They probably want problems with BSSE... Most people would just run > this system using 6-31+g(d) or aug-cc-pvDZ. I am afraid the selection > of particular basis set is very much a matter of taste in modern ab > initio calculations. > > Good luck, > Dr. Vitaly V. Chaban > > > > > Looking for your kind responses. > > > > Thanking you, > > Dr. Ajayakumar, M. R. > > School of Physical Sciences > > Jawaharlal Nehru University > > New Delhi-110067 > > India> > > --047d7b5dadd06ffede04f03a058a Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Thank you all for your informative information. I my quest= ion I was tried to ask the difference between=A0=A06-31+g(d) vs 6-31+g(d'). Unfortunately the sign ' (dash) w= as missed. Let me paste the=A0question=A0part again. Thanks in advance for = your responses.

I am not much familiar with computational chemistry and unable to u= nderstand=A0many DFT/G09 technical terms. I was reading a paper and saw a c= alculation=A0=A0which was performed using with a 6-31+g(d) basis set for si= licon, a=A06-31+g(d')=A0basis set for oxygen, fluorine, nitrogen and al= l carbon and hydrogen atoms=A0involved in bridging interactions. A 6-31g ba= sis set was used for all=A0remaining carbon and hydrogen atoms.
= =A0my questions are,
=A0a) W= hat is the difference between =A06-31+g(d) vs 6-31+g(d')? (d dash )
=A0b) H= ow can we make the input file for these kind of calculations? (G09 input fi= les with=A0different=A0basic sets for=A0different=A0atoms)
=A0c) What would be the reasons to select different basic = sets for different=A0atoms (in a single molecule)? Why they did not perform= a calculation with 6-31+g(d)for all atoms?


=A0with regards

Dr. M. = R. Ajayakumar
School of Physical Sciences
Jawaharlal Ne= hru University
New Delhi - 110 067


On Fri, Jan 17, 2014 at 10:38 PM, Dr. Vi= taly Chaban vvchaban:+:gmail.com <o= wner-chemistry-*-ccl.net> wrote:

Sent to CCL by: "Dr. Vitaly Chaban" [vvchaban+*+gmail.com]
>
> I am not much familiar with computational chemistry and unable to unde= rstand
> many DFT/G09 technical terms. I was reading a paper and saw a calculat= ion
> which was performed using with a 6-31+g(d) basis set for silicon, a 6-= 31+g(d)
> basis set for oxygen, fluorine, nitrogen and all carbon and hydrogen a= toms
> involved in bridging interactions. A 6-31g basis set was used for all<= br> > remaining carbon and hydrogen atoms.
>
> my questions are,
>
> a) What is the difference between =A06-31g(d) vs 6-31+g(d)?

The difference is in diffuse functions. See more about notations here:
http://en.wikipedia.org/wiki/Basis_set_(chemistry)


> b) How can we make the input file for these kind of calculations?

I do not know if this trick is possible in Gaussian.

> c) What would be the reasons to select different basic sets for differ= ent
> atoms? Why they did not perform a calculation with 6-31+g(d)for all at= oms?

They probably want problems with BSSE... Most people would just run
this system using 6-31+g(d) or aug-cc-pvDZ. I am afraid the selection
of particular basis set is very much a matter of taste in modern ab
initio calculations.

Good luck,
Dr. Vitaly V. Chaban



> Looking for your kind responses.
>
> Thanking you,
> Dr. Ajayakumar, M. R.
> School of Physical Sciences
> Jawaharlal Nehru University
> New Delhi-110067
> India>
>



-=3D This is automatically added to each message by the mailing script =3D-=
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--047d7b5dadd06ffede04f03a058a-- From owner-chemistry@ccl.net Sat Jan 18 13:03:00 2014 From: "Adam Tenderholt atenderholt~~gmail.com" To: CCL Subject: CCL:G: Basic set selection Message-Id: <-49568-140118124149-13607-DirA09aeh+G0dAgpzKU8yA*|*server.ccl.net> X-Original-From: Adam Tenderholt Content-Type: multipart/alternative; boundary=bcaec529a023f7a24d04f0422bd8 Date: Sat, 18 Jan 2014 09:41:22 -0800 MIME-Version: 1.0 Sent to CCL by: Adam Tenderholt [atenderholt^-^gmail.com] --bcaec529a023f7a24d04f0422bd8 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable > From the Gaussian 09 manual ( http://www.gaussian.com/g_tech/g_ur/m_basis_sets.htm): - 6-31G=E2=80=A0: Gaussian 09 also includes the 6-31G=E2=80=A0 and 6-31G= =E2=80=A1 basis sets of George Petersson and coworkers, defined as part of the Complete Basis Se= t methods [Petersson88 , Petersson91 = ]. These are accessed via the *6-31G(d')* and *6-31G(d',p')*keywords, to which single or double diffuse functions may also be added; f functions = may also be added: e.g., *6-31G*(*d'f*), and so on. Adam On Fri, Jan 17, 2014 at 11:57 PM, ajay mr mr.ajay.mr/./gmail.com < owner-chemistry**ccl.net> wrote: > Thank you all for your informative information. I my question I was tried > to ask the difference between 6-31+g(d) vs 6-31+g(d'). Unfortunately the > sign ' (dash) was missed. Let me paste the question part again. Thanks in > advance for your responses. > > I am not much familiar with computational chemistry and unable to > understand many DFT/G09 technical terms. I was reading a paper and saw a > calculation which was performed using with a 6-31+g(d) basis set for > silicon, a 6-31+g(d') basis set for oxygen, fluorine, nitrogen and all > carbon and hydrogen atoms involved in bridging interactions. A 6-31g basi= s > set was used for all remaining carbon and hydrogen atoms. > my questions are, > a) What is the difference between 6-31+g(d) vs 6-31+g(d')? (*d dash *) > b) How can we make the input file for these kind of calculations? (G09 > input files with different basic sets for different atoms) > c) What would be the reasons to select different basic sets for > different atoms (in a single molecule)? Why they did not perform a > calculation with 6-31+g(d)for all atoms? > > > with regards > > Dr. M. R. Ajayakumar > School of Physical Sciences > Jawaharlal Nehru University > New Delhi - 110 067 > > > On Fri, Jan 17, 2014 at 10:38 PM, Dr. Vitaly Chaban vvchaban:+:gmail.com = < > owner-chemistry=C3=8Cl.net> wrote: > >> >> Sent to CCL by: "Dr. Vitaly Chaban" [vvchaban+*+gmail.com] >> > >> > I am not much familiar with computational chemistry and unable to >> understand >> > many DFT/G09 technical terms. I was reading a paper and saw a >> calculation >> > which was performed using with a 6-31+g(d) basis set for silicon, a >> 6-31+g(d) >> > basis set for oxygen, fluorine, nitrogen and all carbon and hydrogen >> atoms >> > involved in bridging interactions. A 6-31g basis set was used for all >> > remaining carbon and hydrogen atoms. >> > >> > my questions are, >> > >> > a) What is the difference between 6-31g(d) vs 6-31+g(d)? >> >> The difference is in diffuse functions. See more about notations here: >> http://en.wikipedia.org/wiki/Basis_set_(chemistry) >> >> >> > b) How can we make the input file for these kind of calculations? >> >> I do not know if this trick is possible in Gaussian. >> >> > c) What would be the reasons to select different basic sets for >> different >> > atoms? Why they did not perform a calculation with 6-31+g(d)for all >> atoms? >> >> They probably want problems with BSSE... Most people would just run >> this system using 6-31+g(d) or aug-cc-pvDZ. I am afraid the selection >> of particular basis set is very much a matter of taste in modern ab >> initio calculations. >> >> Good luck, >> Dr. Vitaly V. Chaban >> >> >> >> > Looking for your kind responses. >> > >> > Thanking you, >> > Dr. Ajayakumar, M. R. >> > School of Physical Sciences >> > Jawaharlal Nehru University >> > New Delhi-110067 >> > India> >> > >> >> >> >> -=3D This is automatically added to each message by the mailing script = =3D- >> E-mail to subscribers: CHEMISTRY=C3=8Cl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST=C3=8Cl.net or use>> >> >> > --bcaec529a023f7a24d04f0422bd8 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
From the Gaussian 09 manual (http://www.gaussian.com/g_tech/g_ur/m_b= asis_sets.htm):

  • 6-31G=E2=80=A0: Gaussian 09 also includes the 6-31G=E2=80=A0 and 6-3= 1G=E2=80=A1 basis sets of George Petersson and coworkers, defined as part o= f the Complete Basis Set methods=C2=A0[Petersson88,=C2= =A0Petersson91]. These are a= ccessed via the=C2=A06-31G(d')=C2= =A0and=C2=A06-31G(d',p')keywo= rds, to which single or double diffuse functions may also be added; f funct= ions may also be added: e.g.,=C2=A06-31G<= /b>(d'f), and so on.

Adam



On Fri, Jan 17, 2014 at 11:57 PM, ajay m= r mr.ajay.mr/./gmail.com <owner-chemistry**ccl.net> wrote:
Thank you all for your info= rmative information. I my question I was tried to ask the difference betwee= n=C2=A0=C2=A06-31+g(d) vs 6-31+g(d'). = Unfortunately the sign ' (dash) was missed. Let me paste the=C2=A0quest= ion=C2=A0part again. Thanks in advance for your responses.

I am = not much familiar with computational chemistry and unable to understand=C2= =A0many DFT/G09 technical terms. I was reading a paper and saw a calculatio= n=C2=A0=C2=A0which was performed using with a 6-31+g(d) basis set for silic= on, a=C2=A06-31+g(d')=C2=A0basis set for oxygen, fluorine, nitrogen and= all carbon and hydrogen atoms=C2=A0involved in bridging interactions. A 6-= 31g basis set was used for all=C2=A0remaining carbon and hydrogen atoms.
=C2=A0my quest= ions are,
=C2=A0a) What is the difference= between =C2=A06-31+g(d) vs 6-31+g(d')? (d dash )<= /div>
=C2=A0b) How can we = make the input file for these kind of calculations? (G09 input files with= =C2=A0different=C2=A0basic sets for=C2=A0different=C2=A0atoms)
=C2=A0c) What would be the reasons to select different bas= ic sets for different=C2=A0atoms (in a single molecule)? Why they did not p= erform a calculation with 6-31+g(d)for all atoms?


=C2=A0with regards

Dr. = M. R. Ajayakumar
School of Physical Sciences
Jawaharlal= Nehru University
New Delhi - 110 067


On Fri, Jan 17, 2014 at 10:38 PM, Dr. Vi= taly Chaban vvchaban:+:gmail= .com <owner-chemistry=C3=8Cl.net> wrote:

Sent to CCL by: "Dr. Vitaly Chaban" [vvchaban+*+gmail.com]
>
> I am not much familiar with computational chemistry and unable to unde= rstand
> many DFT/G09 technical terms. I was reading a paper and saw a calculat= ion
> which was performed using with a 6-31+g(d) basis set for silicon, a 6-= 31+g(d)
> basis set for oxygen, fluorine, nitrogen and all carbon and hydrogen a= toms
> involved in bridging interactions. A 6-31g basis set was used for all<= br> > remaining carbon and hydrogen atoms.
>
> my questions are,
>
> a) What is the difference between =C2=A06-31g(d) vs 6-31+g(d)?

The difference is in diffuse functions. See more about notations here:
http://en.wikipedia.org/wiki/Basis_set_(chemistry)


> b) How can we make the input file for these kind of calculations?

I do not know if this trick is possible in Gaussian.

> c) What would be the reasons to select different basic sets for differ= ent
> atoms? Why they did not perform a calculation with 6-31+g(d)for all at= oms?

They probably want problems with BSSE... Most people would just run
this system using 6-31+g(d) or aug-cc-pvDZ. I am afraid the selection
of particular basis set is very much a matter of taste in modern ab
initio calculations.

Good luck,
Dr. Vitaly V. Chaban



> Looking for your kind responses.
>
> Thanking you,
> Dr. Ajayakumar, M. R.
> School of Physical Sciences
> Jawaharlal Nehru University
> New Delhi-110067
> India>
>



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY=C3=8Cl.net or use:
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--bcaec529a023f7a24d04f0422bd8-- From owner-chemistry@ccl.net Sat Jan 18 16:00:00 2014 From: "Anne Weresiuk aweresiuk~!~gmail.com" To: CCL Subject: CCL: Standard Hybrids vs Highly Non-Local Hybrids in TD-DFT Message-Id: <-49569-140118152005-3426-Qy34UurLqywvJgettWgPGg{=}server.ccl.net> X-Original-From: "Anne Weresiuk" Date: Sat, 18 Jan 2014 15:20:04 -0500 Sent to CCL by: "Anne Weresiuk" [aweresiuk : gmail.com] Dear CCLers, As a newbie I have a general question about TD-DFT simulations of absorption and emission spectra in organic systems. I was performing the computations with brand new non-local functionals like M06-2x, M11, wb97xd etc. as I naively believed them to be superior in the case of TD-DFT. However, I noticed that the calculated results are much worse than in the case of standard hybrids like PBE0 or B3LYP. Finally I found the paper 'TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional versus Long-Range Hybrids' by Denis Jacquemin et al. where the same tendency was clearly manifested (but I did not found its explanation). I am wondering what is the reason that (in example) b3lyp is much better than cam-b3lyp in the field of calculated wavenumbers? The question is, why non- local functionals overestimate the excitation energies? Why the errors are generally growing with increasing amount of hartree fock exchange? Is is acceptable to somehow uniformly rescale the calculated wavelenghts (like in the case of vibrational analysis)? Or maybe, if we do not deal with charge- transfer states we should rather avoid this non-local functionals? I would really appreciate any comments in this field. Kind regards, Anne