From owner-chemistry@ccl.net Tue Feb 28 13:18:01 2017 From: "=?UTF-8?Q?Serdar_Bado=C4=9Flu?= serdarbadoglu:+:gmail.com" To: CCL Subject: CCL:G: Define new solvent for Gaussian run Message-Id: <-52660-170226135802-20465-WvU0MWGFuj6hEc4olx/+dA%a%server.ccl.net> X-Original-From: =?UTF-8?Q?Serdar_Bado=C4=9Flu?= Content-Type: multipart/alternative; boundary=001a114828a06ab05d0549738afa Date: Sun, 26 Feb 2017 21:57:55 +0300 MIME-Version: 1.0 Sent to CCL by: =?UTF-8?Q?Serdar_Bado=C4=9Flu?= [serdarbadoglu__gmail.com] --001a114828a06ab05d0549738afa Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hi, Below are the information from Gaussian online manual (and remember that only changing epsilon value doesn't define a solvent properly, so you need to know all four parameters referred in the manual). The solvent for the PCM calculation may be specified using the normal Solvent option to the SCRF keyword. The solvent name keyword or ID number may also be placed within the PCM input section. Alternatively, the EPS and RSOLV keywords may be used in the PCM input section to define a solvent explicitly: EPS=3De Dielectric constant of the solvent. RSOLV=3Dradius Solvent radius in Angstroms. DENSITY=3Dval Density of the solvent EPSINF=3Dval Optional value for the dielectric constant at infinite frequency. Note that if any of these parameters are specified, the others default to the values for water, and so you will probably want to set all of them appropriately. 2017-02-03 5:23 GMT+03:00 Ramesh Kumar rameshchitumalla{}gmail.com < owner-chemistry-#-ccl.net>: > 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=3DGeneric) scf > > solvation by a generic solvent > > 0 1 > C > H > H > H > H > > stoichiometry=3DC2H3F3O > solventname=3D2,2,2-Trifluoroethanol > eps=3D*static dielectric constant of the solvent *(26.726) > epsinf=3D*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 >> >> >> >> -=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 use>> >> >> > > > -- > > *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* > > --=20 Serdar BADO=C4=9ELU, Ph.D. --001a114828a06ab05d0549738afa Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi,

Below are the information from Gaus= sian online manual (and remember that only changing epsilon value doesn'= ;t define a solvent properly, so you need to know all four parameters refer= red in the manual).

The solvent for the PCM c= alculation may be specified using the normal Solvent option to the SCRF key= word. The solvent name keyword or ID number may also be placed within the P= CM input section. Alternatively, the EPS and RSOLV keywords may be used in = the PCM input section to define a solvent explicitly:

<= div>EPS=3De
Dielectric constant of the solvent.

RSOLV=3Dradius
Solvent radius in Angstroms.
DENSITY=3Dval
Density of the solvent

EPSINF=3Dval
Optional value for the dielectric constant = at infinite frequency.

Note that if any of these p= arameters are specified, the others default to the values for water, and so= you will probably want to set all of them appropriately.
<= br>


2017-02-03 5:23 GMT+03:00 Ramesh Kumar rameshchitumalla{}gmail.com <owner-chemistry-#-ccl.net&g= t;:
Hi Lata,

The required= =C2=A0solvent is now defined in G16, with older versions of Gaussian, you c= an perform the simulations by using,

=
<= td class=3D"m_6841488276975779921gmail-m_7212146398247857959gmail-outp" sty= le=3D"box-sizing:border-box;max-width:100px;padding:0px;border-top:0px">=C2= =A0stoi= chiometry=3DC2H3F3Osolv= entname=3D2,2,2-Trifluoroethanol
#p B3LYP/6-31G(d) SCRF(PCM,So= lvent=3DGeneric) 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

=C2=A0
eps=3Dstatic dielectric constant of the solvent (2= 6.726)=C2=A0
epsinf=3Ddynami= c dielectric constant of the solvent

<= span class=3D"">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=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. Ramesh = Kumar
Post Doctoral Research Fellow
Chemistry Institute for functional Materials,
Pusan National University, B= usan.
Re= public of Korea, 609735
https://sites.google.com/site/rameshchitumalla/home



--
Serdar= BADO=C4=9ELU, Ph.D.
--001a114828a06ab05d0549738afa--