Hello Rakesh,

Go to this link http://www.gaussian.com= /g_tech/g_ur/k_scrf.htm=C2=A0to know the solvents compatible with Gauss= ian. Not sure triazole is there. Also, your input file should look like thi= s

Resource specification

# opt x3ly= p/6-31+G(d) scrf=3D(cpcm"or pcm,smd,etc",= solvent=3Dpropanal) geom=3Dconnectivity

op= t 1

0 1

=C2=A0C =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -2.56589300 =C2=A0 =C2=A00.22364400 =C2=A0 = =C2=A00.09052100

=C2=A0H =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 -2.91132600 =C2=A0 =C2=A00.63167400 =C2=A0 -0.87980600

=C2=A0H =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -2.= 62415100 =C2=A0 =C2=A01.00726200 =C2=A0 =C2=A00.84503300

=C2=A0H = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -3.23917600 =C2=A0 = -0.58507100 =C2=A0 =C2=A00.38423100

=C2=A0

Best wishes,

Monsurat.

On Sat, J= ul 2, 2016 at 1:57 PM, Rakesh Pant rakesh.pant() students.iiserpune.ac.in <owner-chemistry ~~ ccl.= net> wrote:

Dear all,

I want to use PCM model in Gau= ssian, and want to know how to use solvents not listed in Gaussian.

Suppose I want to use any solvent say triazole or any other molecule= can it done with its dielectric constant ? If yes, then how can we use any= random solvent in PCM model.

Thanks
Rakesh

-= -
Rakesh Pant
Research Fellow
IISER Pune, India
=
Web:http://www.iiserpune.ac.in/~arun/webarun_files/rp.htm=

--001a114b1950904ba60536aa1ed7-- From owner-chemistry@ccl.net Sat Jul 2 14:36:00 2016 From: "Igors Mihailovs igors.mihailovs0^^gmail.com" To: CCL Subject: CCL:G: Use of solvent in Gaussian-PCM Model Message-Id: <-52271-160702123715-25637-+yFZoUQ6qGJK4TRybhWzTg_._server.ccl.net> X-Original-From: Igors Mihailovs Content-Type: multipart/alternative; boundary=94eb2c078812e8135e0536a9b6e8 Date: Sat, 2 Jul 2016 19:36:50 +0300 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igors.mihailovs0]*[gmail.com] --94eb2c078812e8135e0536a9b6e8 Content-Type: text/plain; charset=UTF-8 Dear Rakesh Pant, Custom solvent can be defined by using additional input section after the specification of molecule geometry. In the Route section, SCRF keword will have the following options: SCRF=(PCM, Solvent=Generic,Read) while after one blank line below atomic coordinates the following should appear: eps=N.NNN epsinf=M.MMM where epsinf is the optical permittivity (refraction index squared). Note that if you are defining non-equilibrium solvation, corresponding lines should appear after "eps" lines. More clear synonym for PCM is IEFPCM which is actually called by keyword "PCM" in Gaussian 09. In our lab, we usually get rather qualitative results with CPCM, which has lower computational cost because of simple model. With best wishes, Igors Mihailovs (engineer / PhD student) Institute of Solid State Physics University of Latvia 2016-07-02 14:57 GMT+03:00 Rakesh Pant rakesh.pant() students.iiserpune.ac.in : > Dear all, > > I want to use PCM model in Gaussian, and want to know how to use solvents > not listed in Gaussian. > > Suppose I want to use any solvent say triazole or any other molecule can > it done with its dielectric constant ? If yes, then how can we use any > random solvent in PCM model. > > > Thanks > Rakesh > > -- > Rakesh Pant > Research Fellow > IISER Pune, India > Web:http://www.iiserpune.ac.in/~arun/webarun_files/rp.htm > > --94eb2c078812e8135e0536a9b6e8 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

Dear Rakesh Pant,

Cu= stom solvent can be defined by using additional input section after the spe= cification of molecule geometry.
In the Route section, SCRF keword will = have the following options:
SCRF=3D(PCM, Solvent=3DGeneric,Read)
while after one blank line below atomic coordinates the following should = appear:

eps=3DN.NNN epsinf=3DM.MMM

where epsinf i= s the optical permittivity (refraction index squared). Note that if you are= defining non-equilibrium solvation, corresponding lines should appear afte= r "eps" lines.

More clear synonym for PCM is IEFPCM whic= h is actually called by keyword "PCM" in Gaussian 09. In our lab,= we usually get rather qualitative results with CPCM, which has lower compu= tational cost because of simple model.

With best wishes,

Igors M= ihailovs (engineer / PhD student)

Institute of Solid State Ph= ysics

University of Latvia

2016-07-02 14:57 GMT+03:00 Rakesh Pant rakes= h.pant() students.iiserpune.ac.= in <owner-chemistry**ccl.net>:

Dear all,

I= want to use PCM model in Gaussian, and want to know how to use solvents no= t listed in Gaussian.

Suppose I want to use any solvent say t= riazole or any other molecule can it done with its dielectric constant ? If= yes, then how can we use any random solvent in PCM model.

Thanks
Rakesh
<= div>

--
=
Rakesh Pant
Research Fellow
IISER Pune, India
Web:http://www.iiserpune.ac.in/~= arun/webarun_files/rp.htm

--94eb2c078812e8135e0536a9b6e8-- From owner-chemistry@ccl.net Sat Jul 2 15:11:01 2016 From: "Tian Lu sobereva]~[sina.com" To: CCL Subject: CCL:G: Detecting non-covalent interactions Message-Id: <-52272-160702130547-27765-xPUPbY1STBaCMO7NvFnkpw*server.ccl.net> X-Original-From: "Tian Lu" Date: Sat, 2 Jul 2016 13:05:45 -0400 Sent to CCL by: "Tian Lu" [sobereva#%#sina.com] Hi, You can also use Multiwfn (http://multiwfn.codeplex.com) with VMD to plot the RDG map (also known as NCI map), please check Section 4.100.1 of the manual for example. Multiwfn is very fast, easy-to-use and fully compatible with ECP wavefunction. Also the .wfx produced by Gaussian09 is supported, its advantage over .wfn/.fch file is that the inner-core electron density can be faithfully represented when ECP is involved in calculation. In addition, you can use Multiwfn to carry out AIM analysis for this system, please check Section 4.2.1 of the manual for example. Moreover, Multiwfn is able to plot electron density difference map, analyze molecular surface electrostatic potential, perform charge decomposition analysis (CDA) etc., which are also useful for studying intermolecular interactions. If you have interst, please check the review of the numerous weak interaction analysis methods supported by Multiwfn in Section 4.A.5 of the manual. -------------------------------- Best wishes, Dr. Tian Lu Beijing Kein Research Center for Natural Sciences, Beijing, P. R. China (website: www.keinsci.com) Beijing Quanton Technology Co. Ltd. ----- Original Message ----- > From: "Sebastian Kozuch seb.kozuch,,gmail.com" To: "Lu, Tian " Subject: CCL: Detecting non-covalent interactions Date: 2016-07-03 00:25 Sent to CCL by: Sebastian Kozuch [seb.kozuch===gmail.com] I don't know if this will help you, but I had similar problems when using ECP basis sets. When used the all electron TZP basis set (from the basis set exchange page), I could run NCIPlot without problems. On 2/7/2016 15:41, Henrique C. S. Junior henriquecsj,gmail.com wrote: > Sent to CCL by: "Henrique C. S. Junior" [henriquecsj*gmail.com] > Dear list, > > Im trying to use nciplot to detect a intermolecular interaction > between two monomers of the type [Cu(II)Cl2(L)2] (L is an inorganic > ligand). The supposed interaction is like this: > > Cl-Cu-L-----Cl-Cu-L-----Cl-Cu-L and so on. > > My input is as follows: > > --- > > 1 > > i08.wfn > > INTERMOLECULAR 0.8 > > --- > > I have tried values from 0.8 to 1 in INTERMOLECULAR butnothing > happened, Im just receiving blank files: > > > -rw-rw-r-- 1 henrique henrique 0 Jul 2 09:04 i08.dat > > -rw-rw-r-- 1 henrique henrique 0 Jul 2 09:04 i08-dens.cube > > -rw-rw-r-- 1 henrique henrique 0 Jul 2 09:04 i08-grad.cube > > -rw-rw-r-- 1 henrique henrique 25 Jul 2 09:04 i08.nci > > -rw-rw-r-- 1 henrique henrique 0 Jul 2 09:04 i08.out > > -rw-rw-r-- 1 henrique henrique 0 Jul 2 09:04 i08.vmd > > -rwxrwxrwx 1 henrique henrique 29M Jun 30 14:52 i08.wfn > > > Any help is much appreciated. > > > P.S.: If nciplot is not the right tool for the task of confirming an > intermolecular interaction, can you sggest a better one?> > -- Sebastian Kozuch Department of Chemistry Ben-Gurion University of the Negev Beer Sheva, Israel kozuch[A]bgu.ac.il http://www.bgu.ac.il/~kozuch --- This email has been checked for viruses by Avast antivirus software. https://www.avast.com/antivirushttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Sat Jul 2 17:04:00 2016 From: "segalemb/./usp.br" To: CCL Subject: CCL: Detecting non-covalent interactions Message-Id: <-52273-160702170318-27290-kU7JQLr5FgMVa4vuafCIcA++server.ccl.net> X-Original-From: segalemb%%usp.br Content-Type: multipart/alternative; boundary="----=_Part_92889448_1950398659.1467493389014" Date: Sat, 2 Jul 2016 18:03:09 -0300 (BRT) MIME-Version: 1.0 Sent to CCL by: segalemb : usp.br ------=_Part_92889448_1950398659.1467493389014 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Dear all,=20 To have a correct representation of ECPs it is necessary to use wfx format,= not wfn.=20 Best,=20 Sergio=20 ----- Mensagem original ----- > De: "chandan patel chandanz__gmail.com" > Para: "Sergio Emanuel Galembeck " > Enviadas: S=C3=A1bado, 2 de Julho de 2016 13:58:27 > Assunto: CCL: Detecting non-covalent interactions > Check the wfn file. There was some problem with one the latest > version of g09. It prints some extra lines within the MO section. > On Jul 2, 2016 9:57 PM, "Sebastian Kozuch seb.kozuch,, gmail.com " < > owner-chemistry**ccl.net > wrote: > > Sent to CCL by: Sebastian Kozuch [seb.kozuch=3D=3D=3D gmail.com ] >=20 > > I don't know if this will help you, but I had similar problems when > > using ECP basis sets. When used the all electron TZP basis set > > (from > > the basis set exchange page), I could run NCIPlot without problems. >=20 > > On 2/7/2016 15:41, Henrique C. S. Junior henriquecsj, gmail.com > > wrote: >=20 > > > Sent to CCL by: "Henrique C. S. Junior" [henriquecsj* gmail.com ] > >=20 >=20 > > > Dear list, > >=20 >=20 > > > I=E2=80=99m trying to use nciplot to detect a intermolecular interact= ion > >=20 >=20 > > > between two monomers of the type [Cu(II)Cl2(L)2] (L is an > > > inorganic > >=20 >=20 > > > ligand). The supposed interaction is like this: > >=20 >=20 > > > Cl-Cu-L-----Cl-Cu-L-----Cl-Cu-L and so on. > >=20 >=20 > > > My input is as follows: > >=20 >=20 > > > --- > >=20 >=20 > > > 1 > >=20 >=20 > > > i08.wfn > >=20 >=20 > > > INTERMOLECULAR 0.8 > >=20 >=20 > > > --- > >=20 >=20 > > > I have tried values from 0.8 to 1 in INTERMOLECULAR butnothing > >=20 >=20 > > > happened, I=E2=80=99m just receiving blank files: > >=20 >=20 > > > -rw-rw-r-- 1 henrique henrique 0 Jul 2 09:04 i08.dat > >=20 >=20 > > > -rw-rw-r-- 1 henrique henrique 0 Jul 2 09:04 i08-dens.cube > >=20 >=20 > > > -rw-rw-r-- 1 henrique henrique 0 Jul 2 09:04 i08-grad.cube > >=20 >=20 > > > -rw-rw-r-- 1 henrique henrique 25 Jul 2 09:04 i08.nci > >=20 >=20 > > > -rw-rw-r-- 1 henrique henrique 0 Jul 2 09:04 i08.out > >=20 >=20 > > > -rw-rw-r-- 1 henrique henrique 0 Jul 2 09:04 i08.vmd > >=20 >=20 > > > -rwxrwxrwx 1 henrique henrique 29M Jun 30 14:52 i08.wfn > >=20 >=20 > > > Any help is much appreciated. > >=20 >=20 > > > P.S.: If nciplot is not the right tool for the task of confirming > > > an > >=20 >=20 > > > intermolecular interaction, can you sggest a better one?> > >=20 >=20 > > -- >=20 > > =E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95= =90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90= =E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2= =95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95= =90=E2=95=90=E2=95=90=E2=95=90=E2=95=90 >=20 > > Sebastian Kozuch >=20 > > =E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95= =90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90= =E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2= =95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95= =90=E2=95=90=E2=95=90=E2=95=90=E2=95=90 >=20 > > Department of Chemistry >=20 > > Ben-Gurion University of the Negev >=20 > > Beer Sheva, Israel >=20 > > kozuch[A] bgu.ac.il >=20 > > http://www.bgu.ac.il/~kozuch >=20 > > =E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95= =90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90= =E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2= =95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95= =90=E2=95=90=E2=95=90=E2=95=90=E2=95=90 >=20 > > --- >=20 > > This email has been checked for viruses by Avast antivirus > > software. >=20 > > https://www.avast.com/antivirus >=20 > > -=3D This is automatically added to each message by the mailing > > script > > =3D- >=20 > > E-mail to subscribers: CHEMISTRY**ccl.net or use: >=20>=20 > > E-mail to administrators: CHEMISTRY-REQUEST**ccl.net or use >=20>=20http://www.ccl.net/chemistry/sub_unsub.shtml >=20>=20Conferences: > > http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 ------=_Part_92889448_1950398659.1467493389014 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable <= div style=3D'font-family: times new roman,new york,times,serif; font-size: = 12pt; color: #000000'>Dear all,

To have a correct representation of = ECPs it is necessary to use wfx format, not wfn.

=09Best,

=09=09Sergio

De= : "chandan patel chandanz__gmail.com" <owner-chemistry~~ccl.net>Para: "Sergio Emanuel Galembeck " <segalemb~~usp.br><= br>Enviadas: S=C3=A1bado, 2 de Julho de 2016 13:58:27
Assunto:= CCL: Detecting non-covalent interactions

Check t= he wfn file. There was some problem with one the latest version of g09. It = prints some extra lines within the MO section.

On Jul 2, 2016 9:57 PM, "Sebastian Kozuch seb.ko= zuch,,gmail.com" <owner-chemistry*= *ccl.net> wrote:

Sent to CCL by: Sebastian Kozuch [seb.kozuch=3D=3D=3Dgmail.com]
I don't know if this will help you, but I had similar problems when using E= CP basis sets. When used the all electron TZP basis set (from the basis set= exchange page), I could run NCIPlot without problems.

On 2/7/2016 15:41, Henrique C. S. Junior henriquecsj,gmail.com wrote:

Sent to CCL by: "Henrique C. S. Junior" [henriquecsj*gmail.com]
Dear list,

I=E2=80=99m trying to use nciplot to detect a intermolecular interaction between two monomers of the type [Cu(II)Cl2(L)2] (L is an inorganic
ligand). The supposed interaction is like this:

Cl-Cu-L-----Cl-Cu-L-----Cl-Cu-L and so on.

My input is as follows:

---

1

i08.wfn

INTERMOLECULAR 0.8

---

I have tried values from 0.8 to 1 in INTERMOLECULAR butnothing
happened, I=E2=80=99m just receiving blank files:

-rw-rw-r-- 1 henrique henrique 0 Jul 2 09:04 i08.dat

-rw-rw-r-- 1 henrique henrique 0 Jul 2 09:04 i08-dens.cube

-rw-rw-r-- 1 henrique henrique 0 Jul 2 09:04 i08-grad.cube

-rw-rw-r-- 1 henrique henrique 25 Jul 2 09:04 i08.nci

-rw-rw-r-- 1 henrique henrique 0 Jul 2 09:04 i08.out

-rw-rw-r-- 1 henrique henrique 0 Jul 2 09:04 i08.vmd

-rwxrwxrwx 1 henrique henrique 29M Jun 30 14:52 i08.wfn

Any help is much appreciated.

P.S.: If nciplot is not the right tool for the task of confirming an
intermolecular interaction, can you sggest a better one?>

--
=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2= =95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95= =90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90= =E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2= =95=90=E2=95=90=E2=95=90=E2=95=90
Sebastian Kozuch
=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2= =95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95= =90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90= =E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2= =95=90=E2=95=90=E2=95=90=E2=95=90
Department of Chemistry
Ben-Gurion University of the Negev
Beer Sheva, Israel
kozuch[A]bgu.ac.il
http://www.bgu.ac.il/~kozuch
=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2= =95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95= =90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90= =E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2=95=90=E2= =95=90=E2=95=90=E2=95=90=E2=95=90

---
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