From owner-chemistry@ccl.net Sun May 7 05:56:01 2017 From: "Mina Haghdadi mhaghdadi2!^!yahoo.co.uk" To: CCL Subject: CCL:G: Solvent Message-Id: <-52786-170507054813-6739-E4KLh9dbzytx+5RfeBYifw ~~ server.ccl.net> X-Original-From: Mina Haghdadi Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Sun, 7 May 2017 14:18:02 +0430 Mime-Version: 1.0 (1.0) Sent to CCL by: Mina Haghdadi [mhaghdadi2{=}yahoo.co.uk] Dear all I would like calculate some molecules in solvent ( xylene) by Gaussian but it (xylene) is not at the keywords of gauss view . Could you help me what is keyword ? for example in H2o it is :scrf=(solvent=H2O) Thank you Mina Sent from my iPhone From owner-chemistry@ccl.net Sun May 7 09:05:00 2017 From: "Marcel Swart marcel.swart|-|icrea.cat" To: CCL Subject: CCL:G: Solvent Message-Id: <-52787-170507090414-19227-T5s21wlOxNORx0hKFImlCA-#-server.ccl.net> X-Original-From: "Marcel Swart" Date: Sun, 7 May 2017 09:04:12 -0400 Sent to CCL by: "Marcel Swart" [marcel.swart|icrea.cat] See e.g.: http://wild.life.nctu.edu.tw/~jsyu/compchem/g09/g09ur/k_scrf.htm and as well: https://comp.chem.umn.edu/solvation/mnsddb.pdf Hope this helps, Marcel Sent to CCL by: Mina Haghdadi [mhaghdadi2{=}yahoo.co.uk] Dear all I would like calculate some molecules in solvent ( xylene) by Gaussian but it (xylene) is not at the keywords of gauss view . Could you help me what is keyword ? for example in H2o it is :scrf= (solvent=H2O) Thank you Mina From owner-chemistry@ccl.net Sun May 7 11:05:00 2017 From: "Elvis Martis elvis_bcp_._elvismartis.in" To: CCL Subject: CCL:G: Solvent Message-Id: <-52788-170507071911-8943-Fb6F9LPm7gfPrelA5BzhAA-x-server.ccl.net> X-Original-From: Elvis Martis Content-Type: multipart/alternative; boundary=94eb2c1cd79848e089054eed4a21 Date: Sun, 7 May 2017 16:48:43 +0530 MIME-Version: 1.0 Sent to CCL by: Elvis Martis [elvis_bcp{=}elvismartis.in] --94eb2c1cd79848e089054eed4a21 Content-Type: text/plain; charset=UTF-8 you can instead use the keywords scrf=(solvent=generic,read) and in the additional keyword add the dielectric of o-xylene as "EPS=2.57" without quotes Please refer this chart for Dielectric constants Best Regards [image: photo] Elvis Martis Ph.D. Student (Computational Chemistry) at Bombay College of Pharmacy A Kalina, Santacruz [E], Mumbai 400098, INDIA W www.elvismartis.in Skype. adrian_elvis12 On 7 May 2017 at 15:18, Mina Haghdadi mhaghdadi2!^!yahoo.co.uk < owner-chemistry- -ccl.net> wrote: > > Sent to CCL by: Mina Haghdadi [mhaghdadi2{=}yahoo.co.uk] > > Dear all > I would like calculate some molecules in solvent ( xylene) by Gaussian but > it (xylene) is not at the keywords of gauss view . Could you help me what > is keyword ? for example in H2o it is :scrf=(solvent=H2O) > Thank you > Mina > Sent from my iPhone> > > --94eb2c1cd79848e089054eed4a21 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
you can instead use the keywords
scrf=3D(solvent=3D= generic,read)
and in the additional keyword add the dielectric of o-x= ylene as
"EPS=3D2.57" without quotes
Please refer thi= s chart for Dielectric constants

=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Best R= egards
3D"photo"

<= /td>
=
Elvis Martis
Ph.= D. Student (Computational Chemistry)
=C2=A0at=C2=A0Bombay College of Pharmacy
= =
=C2=A0Kalina, Santacruz [E],= Mumbai 400098, INDIA
W=C2=A0www.elvismartis.in
Skype.=C2=A0adrian_elvis12
=


On 7 May 2017 at 15:18, Mina Haghdadi mhaghd= adi2!^!yahoo.co.uk <= ;owner-chemist= ry- -ccl.net> wrote:

Sent to CCL by: Mina Haghdadi [mhaghdadi2{=3D}yahoo.co.uk]

Dear all
I would like calculate some molecules in solvent ( xylene) by Gaussian but = it (xylene) is not at the keywords of gauss view . Could you help me what= =C2=A0 is keyword ? for example in H2o it is :scrf=3D(solvent=3DH2O)
Thank you
Mina
Sent from my iPhone



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--94eb2c1cd79848e089054eed4a21-- From owner-chemistry@ccl.net Sun May 7 11:40:00 2017 From: "Eric Victor eric_victor*o*brown.edu" To: CCL Subject: CCL:G: Solvent Message-Id: <-52789-170507081653-15974-WFClny3615vpaWI5NX71kg]^[server.ccl.net> X-Original-From: Eric Victor Content-Transfer-Encoding: 7bit Content-Type: multipart/alternative; boundary=Apple-Mail-D661C7CC-0D33-4968-A3CE-BB5FC7F67996 Date: Sun, 7 May 2017 08:16:44 -0400 Mime-Version: 1.0 (1.0) Sent to CCL by: Eric Victor [eric_victor{:}brown.edu] --Apple-Mail-D661C7CC-0D33-4968-A3CE-BB5FC7F67996 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: quoted-printable Hi Mina, The Gaussian site lists all of the keywords for various solvents: http://gau= ssian.com/scrf/ Alternatively you can also specify the dielectric constant of your solvent u= sing the keyword Dielectric=3Dvalue. Best, Eric > On May 7, 2017, at 5:48 AM, Mina Haghdadi mhaghdadi2!^!yahoo.co.uk wrote: >=20 >=20 > Sent to CCL by: Mina Haghdadi [mhaghdadi2{=3D}yahoo.co.uk] >=20 > Dear all > I would like calculate some molecules in solvent ( xylene) by Gaussian but= it (xylene) is not at the keywords of gauss view . Could you help me what i= s keyword ? for example in H2o it is :scrf=3D(solvent=3DH2O) > Thank you=20 > Mina > Sent from my iPhone >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script =3D= ->=20>=20>=20 > Subscribe/Unsubscribe:=20>=20>=20 > Job: http://www.ccl.net/jobs=20>=20>=20>=20>=20 >=20 --Apple-Mail-D661C7CC-0D33-4968-A3CE-BB5FC7F67996 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Hi Mina,

The Gaussian site lists all of the keywords for various solvents:&nbs= p;http://gaussian.com/scrf/
<= div>
Alternatively you can also specify the dielectric constan= t of your solvent using the keyword Dielectric=3Dvalue.

=
Best,
Eric

On May 7, 2017, at 5:48 AM, Mina Hag= hdadi mhaghdadi2!^!yahoo.co.uk <owner-chemistry*ccl.net> wrote:<= br>

Sent to C= CL by: Mina Haghdadi [mhaghdadi2{=3D}yahoo.co= .uk]

Dear all
I would l= ike calculate some molecules in solvent ( xylene) by Gaussian but it (xylene= ) is not at the keywords of gauss view . Could you help me what  is key= word ? for example in H2o it is :scrf=3D(solvent=3DH2O)
Than= k you
Mina
Sent from my iPhone



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