From owner-chemistry@ccl.net Thu Sep 1 12:13:00 2016 From: "Igors Mihailovs igors.mihailovs0^gmail.com" To: CCL Subject: CCL:G: Solvent problem in Gaussian Message-Id: <-52371-160901115729-26542-pbg2xXEkhUVlZ6sMJCyvtg*_*server.ccl.net> X-Original-From: Igors Mihailovs Content-Type: multipart/alternative; boundary=94eb2c05608e02505f053b7445c4 Date: Thu, 1 Sep 2016 18:57:03 +0300 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igors.mihailovs0_+_gmail.com] --94eb2c05608e02505f053b7445c4 Content-Type: text/plain; charset=UTF-8 Dear Divya, Is there really need to use Onsager solvation model nowadays? SCRF=CPCM can provide you quite reliable results for almost no additional computational cost, as, for example, we shown in this article . With best regards, Igors Mihailovs engineer/PhD Student ISSP, University of Latvia 2016-09-01 15:00 GMT+03:00 Divya . divya(-)iitk.ac.in < owner-chemistry..ccl.net>: > > Sent to CCL by: "Divya ." [divya=iitk.ac.in] > I am running a Dipole solvent calculation in Gaussian as follows: > > #p 6-31g(d,p) b97d SCRF(Dipole,A0=5.5,eps=78.39) > > My molecule is almost linear and approximately 11 Angstroms long. In > that case, what is the optimum value of A0 that I should use ? Moreover, > is there a default value of A0, where Gaussian itself decides the > appropriate value for A0 based on the molecule ? If yes, how do I set A0 > to the default value ? > > when I run a calculation without specifying A0: > > #p 6-31g(d,p) b97d SCRF(Dipole,eps=78.39) > > I get the error: > > WANTED A FLOATING POINT NUMBER AS INPUT. > FOUND AN INTEGER AS INPUT. > 1 2 1.0 3 1.0 4 1.0 9 1.0 > > > I am fairly new to Gaussian usage and thus some of my questions may be > too basic but any assistance will be very helpful > > divya > divya|iitk.ac.in> > > --94eb2c05608e02505f053b7445c4 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

Dear Divya,

Is there really need to use Onsager solvation model nowadays? SCRF=3DCPCM can provide you quite reliable results for almost no additional computational cost, as, for example, we shown in this article.

With best regards,

Igors Mihailovs

engineer/PhD Student

ISSP, University of Latvia


2016-09= -01 15:00 GMT+03:00 Divya . divya(-)iitk.ac.i= n <owner-chemistry..ccl.net>:

Sent to CCL by: "Divya=C2=A0 ." [divya=3Diitk.ac.in]
I am running a Dipole solvent calculation in Gaussian as follows:

#p=C2=A0 6-31g(d,p) b97d SCRF(Dipole,A0=3D5.5,eps=3D78.39)

My molecule is almost linear and approximately 11 Angstroms long.=C2=A0 In<= br> that case, what is the optimum value of A0 that I should use ?=C2=A0 Moreov= er,
is there a default value of A0, where Gaussian itself decides the
appropriate value for A0 based on the molecule ? If yes, how do I set A0 to the default value ?

when I run a calculation without specifying A0:

#p=C2=A0 6-31g(d,p) b97d SCRF(Dipole,eps=3D78.39)

I get the error:

WANTED A FLOATING POINT NUMBER AS INPUT.
=C2=A0 FOUND AN INTEGER AS INPUT.
=C2=A0 1 2 1.0 3 1.0 4 1.0 9 1.0


I am fairly new to Gaussian usage and thus some of my questions may be
too basic but any assistance will be very helpful

divya
divya|ii= tk.ac.in



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