From owner-chemistry@ccl.net Thu Feb 2 08:39:01 2017 From: "Lata Rani lata.rani- -iitgn.ac.in" To: CCL Subject: CCL:G: Define new solvent for Gaussian run Message-Id: <-52617-170202040107-23526-zjtMrI89pQ57NjMUc1vGmg,,server.ccl.net> X-Original-From: "Lata Rani" Date: Thu, 2 Feb 2017 04:01:05 -0500 Sent to CCL by: "Lata Rani" [lata.rani|*|iitgn.ac.in] I want to perform calculation in solvent 2,2,2-Trifluoroethanol with Gaussian software but its not defined in Gaussian. Please help me out how should I proceed for the same. Lata Rani lata.rani:iitgn.ac.in IIT Gandhinagar, Palaj campus, Simkheda, Gandhinagar, India From owner-chemistry@ccl.net Thu Feb 2 15:13:01 2017 From: "Elvis Martis elvis_bcp-#-elvismartis.in" To: CCL Subject: CCL:G: Define new solvent for Gaussian run Message-Id: <-52618-170202093902-12254-Xon7r69pDpi2ERfdZnr/yg_._server.ccl.net> X-Original-From: Elvis Martis Content-Type: multipart/alternative; boundary=001a114fdd18f825fb05478d1f55 Date: Thu, 2 Feb 2017 20:08:35 +0530 MIME-Version: 1.0 Sent to CCL by: Elvis Martis [elvis_bcp^^elvismartis.in] --001a114fdd18f825fb05478d1f55 Content-Type: text/plain; charset=UTF-8 Hi, You can define the solvent dielectric constant from the literature. 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 2 February 2017 at 14:31, Lata Rani lata.rani- -iitgn.ac.in < owner-chemistry*_*ccl.net> wrote: > > Sent to CCL by: "Lata Rani" [lata.rani|*|iitgn.ac.in] > I want to perform calculation in solvent 2,2,2-Trifluoroethanol with > Gaussian > software but its not defined in Gaussian. Please help me out how should I > proceed for the same. > > > > > Lata Rani > lata.rani(0)iitgn.ac.in > IIT Gandhinagar, Palaj campus, Simkheda, Gandhinagar, India> > > --001a114fdd18f825fb05478d1f55 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi,
You can define the solvent dielectric constant from the lit= erature.

=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A0Best Regards
=3D"photo"
<= /td>=
Elvis Martis
Ph.D. Student (Computational = Chemistry)
=C2=A0at=C2=A0Bombay College= of Pharmacy
A=C2=A0=C2=A0Kalina, Santacruz [E], Mumbai 400098, INDIA
W=C2=A0www.elvismartis.in
Skype.=C2= =A0adrian_elvis12
=


On 2 February 2017 at 14:31, Lata Rani lata.= rani- -iitgn.ac.in <= ;owner-chemist= ry*_*ccl.net> wrote:

Sent to CCL by: "Lata=C2=A0 Rani" [lata.rani|*|iitgn.ac.in]
I want to perform calculation in solvent 2,2,2-Trifluoroethanol with Gaussi= an
software but its not defined in Gaussian. Please help me out how should I proceed for the same.




Lata Rani
lata.rani(0)iitgn.ac.in
IIT Gandhinagar, Palaj campus, Simkheda, Gandhinagar, India



-=3D This is automatically added to each message by the mailing script =3D-=
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--001a114fdd18f825fb05478d1f55-- From owner-chemistry@ccl.net Thu Feb 2 22:29:00 2017 From: "Ramesh Kumar rameshchitumalla{}gmail.com" To: CCL Subject: CCL:G: Define new solvent for Gaussian run Message-Id: <-52619-170202212356-3126-ozbKPj+hPPU8JvLVWHrDrQ{=}server.ccl.net> X-Original-From: Ramesh Kumar Content-Type: multipart/alternative; boundary=f403045ebb9cf1ffb9054796f87d Date: Fri, 3 Feb 2017 11:23:10 +0900 MIME-Version: 1.0 Sent to CCL by: Ramesh Kumar [rameshchitumalla]=[gmail.com] --f403045ebb9cf1ffb9054796f87d Content-Type: text/plain; charset=UTF-8 Hi Lata, The required solvent is now defined in G16, with older versions of Gaussian, you can perform the simulations by using, #p B3LYP/6-31G(d) SCRF(PCM,Solvent=Generic) scf solvation by a generic solvent 0 1 C H H H H stoichiometry=C2H3F3O solventname=2,2,2-Trifluoroethanol eps=*static dielectric constant of the solvent *(26.726) epsinf=*dynamic dielectric constant of the solvent* On Thu, Feb 2, 2017 at 6:01 PM, Lata Rani lata.rani- -iitgn.ac.in < owner-chemistry]-[ccl.net> wrote: > > Sent to CCL by: "Lata Rani" [lata.rani|*|iitgn.ac.in] > I want to perform calculation in solvent 2,2,2-Trifluoroethanol with > Gaussian > software but its not defined in Gaussian. Please help me out how should I > proceed for the same. > > > > > Lata Rani > lata.rani(0)iitgn.ac.in > IIT Gandhinagar, Palaj campus, Simkheda, Gandhinagar, India> > > -- *With Best Regards* *Dr. CH. Ramesh Kumar* Post Doctoral Research Fellow Chemistry Institute for functional Materials, Pusan National University, Busan. Republic of Korea, 609735 *https://sites.google.com/site/rameshchitumalla/home* --f403045ebb9cf1ffb9054796f87d Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi Lata,

The required=C2=A0solvent is now defined in G16, with ol= der versions of Gaussian, you can perform the simulations by using,

=C2=A0<= td style=3D"box-sizing:border-box;max-width:100px;padding:0px;border-top:0p= x">=C2=A0
#p B3LYP/6-31G(d) SCRF(PCM,Solvent=3DGen= eric) scf=C2=A0
=C2=A0=C2=A0
solvation by a=C2=A0generic=C2=A0solvent
= =C2=A0=C2=A0
0=C2=A01=C2=A0
C
H
H
H
H		=C2=A0
=C2=A0=C2= =A0
stoic= hiometry=3DC2H3F3O
solventname=3D2,2,2-Trifluoroethanol
= eps=3Dstatic dielectric constant of the sol= vent (26.726)=C2=A0
epsinf=3Ddynamic dielectr= ic constant of the solvent
=

On Thu, Feb= 2, 2017 at 6:01 PM, Lata Rani lata.rani- -i= itgn.ac.in <owner-chemistry]-[ccl.net> wrote:

Sent to CCL by: "Lata=C2=A0 Rani" [lata.rani|*|iitgn.ac.in]
I want to perform calculation in solvent 2,2,2-Trifluoroethanol with Gaussi= an
software but its not defined in Gaussian. Please help me out how should I proceed for the same.




Lata Rani
lata.rani(0)iitgn.ac.in
IIT Gandhinagar, Palaj campus, Simkheda, Gandhinagar, India



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--

With Best Regards

Dr. CH. Rames= h Kumar
Post Doctoral Research Fellow
Chemistry Institute for functional Materials,
Pusan National University,= Busan.
= Republic of Korea, 609735
https://sites.google.com/site/rameshchitumalla/home
<= /div>
--f403045ebb9cf1ffb9054796f87d--