From owner-chemistry@ccl.net Sat May 18 00:06:01 2019 From: "John Keller jwkeller:_:alaska.edu" To: CCL Subject: CCL:G: Balanced basis sets for Iodo-benzene Message-Id: <-53736-190518000435-1933-ZYTHldgG3BcBP2czlrZ18Q:-:server.ccl.net> X-Original-From: John Keller Content-Type: multipart/alternative; boundary="_D040CBFB-980D-41A1-AFBB-EFE2F76CFF57_" Date: Fri, 17 May 2019 20:04:27 -0800 MIME-Version: 1.0 Sent to CCL by: John Keller [jwkeller||alaska.edu] --_D040CBFB-980D-41A1-AFBB-EFE2F76CFF57_ Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="utf-8" G09 uses the Def2SVP keyword for this basis set. John K. Sent from Mail for Windows 10 > From: Eric V. Patterson eric.patterson*stonybrook.edu Sent: Friday, May 17, 2019 7:27 PM To: Keller, John W Subject: CCL:G: Balanced basis sets for Iodo-benzene Sent to CCL by: "Eric V. Patterson" [eric.patterson::stonybrook.edu] You might consider def2-SVP. That will give you what you=E2=80=99re lookin= g for (ECP on idoine with DZP) without having to mix and match. I don=E2= =80=99t recall if it=E2=80=99s available in G09, but it can be obtained fro= m EMSL, along with the rest of the def2 family. Cheers, Eric > On May 17, 2019, at 7:27 PM, Mo Fateh mo.fateh],[yahoo.com wrote: >=20 >=20 > Sent to CCL by: "Mo Fateh" [mo.fateh+*+yahoo.com] > Dear CCL subscribers, >=20 > I want to optimize Iodo-benzene with correct method using Gaussian 09. >=20 > M06-2x/mixed basis set will be used: 6-31G(d) for C & H atoms and SDD for= =20 > I-atom.=20 >=20 > The question: These mixed basis sets are not balanced where SDD is not=20 > polarized and crossponds to 6-31G not to the polarized 6-31G(d). How can = I=20 > add the polarized function to the SDD basis set? I have checked=20 > https://bse.pnl.gov/bse/portal but not found the SDD. >=20 > With thanks > Mo>=20 > -=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--_D040CBFB-980D-41A1-AFBB-EFE2F76CFF57_ Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset="utf-8"

G09 uses the Def2SVP keyword for thi= s basis set.

John K.

&= nbsp;

Sent from Mail for Windows 10

 

From: Eric V. Patterson eric.patterson*stonybrook.edu=
Sent: Friday, May 17, 2019 7:27 PM
To: Keller, John W
Subject: CCL:= G: Balanced basis sets for Iodo-benzene

=  

 

Sent to CCL by: "Eric V. Patterson" [eric.patterson::stonybro= ok.edu]

You might consider def2-SVP.=C2=A0 That wil= l give you what you=E2=80=99re looking for (ECP on idoine with DZP) without= having to mix and match.=C2=A0 I don=E2=80=99t recall if it=E2=80=99s avai= lable in G09, but it can be obtained from EMSL, along with the rest of the = def2 family.

 

Cheers,

Eric

 = ;

> On May 17, 2019, at 7:27 PM, Mo Fateh = mo.fateh],[yahoo.com <owner-chemistry|a|ccl.net> wrote:

>

>

&g= t; Sent to CCL by: "Mo=C2=A0 Fateh" [mo.fateh+*+yahoo.com]

> Dear CCL subscribers,

> <= /p>

> I want to optimize Iodo-benzene with correct m= ethod using Gaussian 09.

>

> M06-2x/mixed basis set will be used: 6-31G(d) for C & H atoms = and SDD for

> I-atom.

= >

> The question: These mixed basis sets are= not balanced where SDD is not

> polarized and = crossponds to 6-31G not to the polarized 6-31G(d). How can I

> add the polarized function to the SDD basis set? I have c= hecked

> https://bse.pnl.gov/bse/portal but not= found the SDD.

>

> = With thanks

> Mo>

&g= t; 

 

 

 

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= --_D040CBFB-980D-41A1-AFBB-EFE2F76CFF57_-- From owner-chemistry@ccl.net Sat May 18 09:31:00 2019 From: "Jorge Iulek iulek/./uepg.br" To: CCL Subject: CCL: electronic circular dichroism Message-Id: <-53737-190518091603-18529-3eYDnmnw8zGg1ITQnEu0lQ- -server.ccl.net> X-Original-From: Jorge Iulek Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Sat, 18 May 2019 10:11:06 -0300 MIME-Version: 1.0 Sent to CCL by: Jorge Iulek [iulek() uepg.br] Dear all,     I have been using gamess-us for a number of qm calculations. Now, I should get ecd (electronic circular dichroism) spectra for some enantiomers. It could be nice if there could be a straight procedure to get results from the qm program and draw a spectrum, preferably able to compare with the experimental one. I look around the internet for tutorials, but could not find. Might someone point me to a tutorial on this, (very much) preferably with free (academic) programs, to get these spectra?     Thank you, Jorge From owner-chemistry@ccl.net Sat May 18 22:48:00 2019 From: "Jorge Iulek iulek]![uepg.br" To: CCL Subject: CCL: electronic circular dichroism Message-Id: <-53738-190518142737-11649-a+zYzsxYFqFaonewi6+Hmg * server.ccl.net> X-Original-From: Jorge Iulek Content-Language: en-US Content-Type: multipart/alternative; boundary="------------DEF058AEC3B978D52B8DA8DB" Date: Sat, 18 May 2019 15:16:49 -0300 MIME-Version: 1.0 Sent to CCL by: Jorge Iulek [iulek_-_uepg.br] This is a multi-part message in MIME format. --------------DEF058AEC3B978D52B8DA8DB Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 8bit Dear Marcel,     Thank you for pointing such a complete software. It seems to provide handy tools. Nevertheless, I would still need a protocol, even without all facilities, with free programs due to resource shortage.     Yours, Jorge > https://www.scm.com/doc/ADF/Examples/DMO_CD.html?highlight=circular%20dichroism > dichroism> > https://www.scm.com/doc/ADF/Input/Excitation_energies.html?highlight=circular%20dichroism > dichroism> > https://www.scm.com/doc/Tutorials/Advanced/ADF_insight_tutorial_TDDFT_NBO.html > > Probably this could help you out? > >> On 18 May 2019, at 15:11, Jorge Iulek iulek/./uepg.br >> > > wrote: >> >> >> Sent to CCL by: Jorge Iulek [iulek() uepg.br ] >> Dear all, >> >>     I have been using gamess-us for a number of qm calculations. Now, >> I should get ecd (electronic circular dichroism) spectra for some >> enantiomers. It could be nice if there could be a straight procedure >> to get results from the qm program and draw a spectrum, preferably >> able to compare with the experimental one. I look around the internet >> for tutorials, but could not find. Might someone point me to a >> tutorial on this, (very much) preferably with free (academic) >> programs, to get these spectra? >> >>     Thank you, >> >> >> Jorge>> >> E-mail to subscribers: CHEMISTRY(0)ccl.net >> or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST(0)ccl.net >> or usehttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences: >> http://server.ccl.net/chemistry/announcements/conferences/>> >> > > * > Marcel Swart* > ICREA Research Professor at University of Girona > Director of Institut de Química Computacional i Catàlisi > > Univ. Girona, Campus Montilivi (Ciències) > c/ M.A. Capmany 69 > 17003 Girona, Spain > > www.marcelswart.eu > marcel.swart(0)gmail.com > > vCard > addressbook://www.marcelswart.eu/MSwart.vcf > --------------DEF058AEC3B978D52B8DA8DB Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit

Dear Marcel,


    Thank you for pointing such a complete software. It seems to provide handy tools. Nevertheless, I would still need a protocol, even without all facilities, with free programs due to resource shortage.

    Yours,

Jorge


https://www.scm.com/doc/ADF/Examples/DMO_CD.html?highlight=circular%20dichroism

Probably this could help you out?

On 18 May 2019, at 15:11, Jorge Iulek iulek/./uepg.br <owner-chemistry(0)ccl.net> wrote:


Sent to CCL by: Jorge Iulek [iulek() uepg.br]
Dear all,

    I have been using gamess-us for a number of qm calculations. Now, I should get ecd (electronic circular dichroism) spectra for some enantiomers. It could be nice if there could be a straight procedure to get results from the qm program and draw a spectrum, preferably able to compare with the experimental one. I look around the internet for tutorials, but could not find. Might someone point me to a tutorial on this, (very much) preferably with free (academic) programs, to get these spectra?

    Thank you,


Jorge




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Marcel Swart
ICREA Research Professor at University of Girona
Director of Institut de Química Computacional i Catàlisi

Univ. Girona, Campus Montilivi (Ciències)
c/ M.A. Capmany 69
17003 Girona, Spain


vCard

--------------DEF058AEC3B978D52B8DA8DB--