From owner-chemistry@ccl.net Thu Sep 1 06:58:00 2016
From: "Schleife, Andre schleife]-[illinois.edu" <owner-chemistry::server.ccl.net>
To: CCL
Subject: CCL: APS March Meeting 2017, Focus Topic
Message-Id: <-52367-160831234148-30106-HwMo3iy+KgeSf1DISsAasA::server.ccl.net>
X-Original-From: "Schleife, Andre" <schleife . illinois.edu>
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Date: Thu, 1 Sep 2016 03:41:42 +0000
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Sent to CCL by: "Schleife, Andre" [schleife++illinois.edu]
Dear colleagues,
Abstract submission for the APS March Meeting (March 13-17, 2017 - New
Orleans, LA) is now open! We would like to draw your attention to the
Focus Topic "First-Principles Modeling of Excited-State Phenomena in
Materials", organized by Noa Marom, Andre Schleife, Volker Blum, and
Emmanuel Kioupakis (cross-listed as 16.1.6, 5.1.8, 12.1.8, and 14.1.3):
https://www.aps.org/units/dcomp/meetings/focus-topics.cfm
Many properties of functional materials, interfaces, and nano-structures
derive from electronic excitations. These processes determine properties
such as ionization potential and electron affinity, optical spectra and
exciton binding energies, electron-phonon coupling, charge transition
levels, and energy level alignment at interfaces. Hot carriers in
semiconductors and nanostructures are generated, transition between
excited states, transfer energy to the lattice, and recombine with each
other.
A proper description of electronic excitations requires theoretical
approaches that go beyond ground state density functional theory. Advances
in high performance computing and scalable implementations in several
popular electronic structure packages enable further progress. While
sophisticated calculations are accessible for many users and feasible for
large, complex systems, these methods require cutting-edge expertise in
order to successfully interpret experiments.
This focus topic is dedicated to recent advances in many-body perturbation
theory and electron-ion dynamics methods for electronic excitations:
challenges, scalable implementations in electronic structure codes, and
applications to functional materials, interfaces, molecules, and
nano-structures. It aims to attract researchers working on the nexus of
electronic and optical properties of materials, hot electron dynamics, and
device physics.
This FT is a merge of the two 2016 FTs "Many-Body Perturbation Theory for
Electronic Excitations in Materials" and "Theory and Simulation of
Excited-state Phenomena in Semiconductors and Nanostructures". If you are
working in these fields of research, please consider submitting your
contributed abstract to our focus session! Apologies for cross-posting,
but a strong showing from the community will ensure the FT's success and
continuity.
We wish you a pleasant fall semester! With best regards,
Noa Marom,
Andre Schleife,
Volker Blum,
Emmanouil Kioupakis.
--
Andr� Schleife
Blue Waters Assistant Professor
Department of Materials Science and Engineering
University of Illinois, Urbana-Champaign
Email: schleife(_)illinois.edu
Phone: +1 (217) 244 0339
Web: http://schleife.matse.illinois.edu
From owner-chemistry@ccl.net Thu Sep 1 09:29:01 2016
From: "Divya . divya(-)iitk.ac.in" <owner-chemistry+/-server.ccl.net>
To: CCL
Subject: CCL:G: Solvent problem in Gaussian
Message-Id: <-52368-160901080025-2470-jur/QJqXPeUpciokx2/TaA+/-server.ccl.net>
X-Original-From: "Divya ." <divya||iitk.ac.in>
Date: Thu, 1 Sep 2016 08:00:24 -0400
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
From owner-chemistry@ccl.net Thu Sep 1 10:57:00 2016
From: "Adam Tenderholt atenderholt[a]gmail.com" <owner-chemistry- -server.ccl.net>
To: CCL
Subject: CCL: HOMO energy and redox potential
Message-Id: <-52369-160901101804-8917-ueoqQ+HZW5+FrynKUsWCtw- -server.ccl.net>
X-Original-From: Adam Tenderholt <atenderholt-,-gmail.com>
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Date: Thu, 01 Sep 2016 14:17:44 +0000
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Sent to CCL by: Adam Tenderholt [atenderholt[#]gmail.com]
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Hi Muhammad,
Unless there is some underlying physical reason that allows one to derive
the the relationship you proposed, I think it's just a mathematical fit. If
you change the exponent on r, from say 2 to 6, you'll still get
"reasonable" linear fits for IP ~ log(-k). For example, here's r^3:
> k3 =3D V/(m*(r^3))
> pro <- lm(IP ~ log(-k3))
> summary(pro)
Call:
lm(formula =3D IP ~ log(-k3))
Residuals:
1 2 3 4 5
-11.023 27.474 -15.087 2.521 -3.885
Coefficients:
Estimate Std. Error t value Pr(>|t|)
(Intercept) -1892.162 377.784 -5.009 0.01532 *
log(-k3) 32.791 5.304 6.182 0.00852 **
---
Signif. codes: 0 =E2=80=98***=E2=80=99 0.001 =E2=80=98**=E2=80=99 0.01 =E2=
=80=98*=E2=80=99 0.05 =E2=80=98.=E2=80=99 0.1 =E2=80=98 =E2=80=99 1
Residual standard error: 19.37 on 3 degrees of freedom
Multiple R-squared: 0.9272, Adjusted R-squared: 0.903
F-statistic: 38.22 on 1 and 3 DF, p-value: 0.008523
Best,
Adam
On Mon, Aug 29, 2016 at 10:24 AM Muhammad Abduh Nasution abduh^
mhs.unimed.ac.id <owner-chemistry(~)ccl.net> wrote:
>
> Sent to CCL by: "Muhammad Abduh Nasution" [abduh]~[mhs.unimed.ac.id]
> Dear CCL members.
> First, forgive me if this
> discussion may be not too
> computational chemistry. I've
> read many literature states that
> there are relationship between
> HOMO energy and redox
> potential, even this topic can be
> found on CCL archive. So I try to
> relate them based on data from
> "Oxtoby, D. W. (2008).
> Principles of Modern
> Chemistry" and "Lide, David R.
> (ed). (2005). CRC Handbook of
> Chemistry and Physics". I found
> that Ionization Potential of
> alkali metal and logaritmic
> function from \frac{V}{Mr\times
> r^5}\ (where V is redox potential
> in Volt, Mr is relative mass of
> atom in kg, and r is atomic radii
> in m), is have strong correlation
> showed by its R-squared. Here
> is script written in R, altough
> basically I'm python
> programmer.
> # data sequences of alkali
> metal properties
> > element<-
> c('Li','Na','K','Rb','Cs')
> # Ionization Potential of alkali
> metal
> > IP<-
> c(520.2,495.8,418.8,403,375.7)
> # redox potential of alkali metal
> > V<- c(-3.0401, -2.71, -2.931, -
> 2.98, -3.026)
> # defining Angstrom unit
> > A =3D 10^-10
> # atomic radii of alkali metal
> > r<- c(1.52*A, 1.86*A, 2.27*A,
> 2.47*A, 2.65*A)
> # atomic relative mass of alkali
> metal in kg
> > m<- c(0.0069412,
> 0.02298977, 0.03909831,
> 0.08546783, 0.132905452)
> # defining k
> > k =3D V/(m*(r^5))
> # relating between k and
> ionization potential
> > data <- data.frame(x=3Dlog(-k),
> y=3DIP)
> > pro <- lm(y ~ x, data=3Ddata)
> > summary(pro)
> Call: lm(formula =3D y ~ x, data =3D
> data) Residuals: 1 2 3 4 5 -
> 10.883 25.245 -13.378 2.646 -
> 3.629 Coefficients: Estimate
> Std. Error t value Pr(>|t|)
> (Intercept) -14167.3 2164.1 -
> 6.547 0.00725 ** x 3074.9
> 455.5 6.751 0.00664 ** ---
> Signif. codes: 0 '***' 0.001 '**'
> 0.01 '*' 0.05 '.' 0.1 ' ' 1 Residual
> standard error: 17.84 on 3
> degrees of freedom Multiple R-
> Squared: 0.9382, Adjusted R-
> squared: 0.9177 F-statistic:
> 45.58 on 1 and 3 DF, p-value:
> 0.006638
> > data.entry(data)
> > plot(data)
>
> Well, is it relationship right? or it
> is just mathematical fit? If it is
> right, what theory behind it? I've
> search for it but until now I not
> get the theory.
> Best Regards
>
> Muhammad Abduh
>
>
>
> -=3D This is automatically added to each message by the mailing script =
=3D->
>
>
--001a113d092a45500e053b72e11a
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<div dir=3D"ltr">Hi Muhammad,<div><br></div><div>Unless there is some under=
lying physical reason that allows one to derive the the relationship you pr=
oposed, I think it's just a mathematical fit. If you change the exponen=
t on r, from say 2 to 6, you'll still get "reasonable" linear=
fits for IP ~ log(-k). For example, here's r^3:</div><div><br></div><d=
iv><div><font face=3D"monospace">> k3 =3D V/(m*(r^3))</font></div><div><=
font face=3D"monospace">> pro <- lm(IP ~ log(-k3))</font></div><div><=
font face=3D"monospace">> summary(pro)</font></div><div><font face=3D"mo=
nospace"><br></font></div><div><font face=3D"monospace">Call:</font></div><=
div><font face=3D"monospace">lm(formula =3D IP ~ log(-k3))</font></div><div=
><font face=3D"monospace"><br></font></div><div><font face=3D"monospace">Re=
siduals:</font></div><div><font face=3D"monospace">=C2=A0 =C2=A0 =C2=A0 1 =
=C2=A0 =C2=A0 =C2=A0 2 =C2=A0 =C2=A0 =C2=A0 3 =C2=A0 =C2=A0 =C2=A0 4 =C2=A0=
=C2=A0 =C2=A0 5=C2=A0</font></div><div><font face=3D"monospace">-11.023 =
=C2=A027.474 -15.087 =C2=A0 2.521 =C2=A0-3.885=C2=A0</font></div><div><font=
face=3D"monospace"><br></font></div><div><font face=3D"monospace">Coeffici=
ents:</font></div><div><font face=3D"monospace">=C2=A0 =C2=A0 =C2=A0 =C2=A0=
=C2=A0 =C2=A0 =C2=A0Estimate Std. Error t value Pr(>|t|) =C2=A0=C2=A0</=
font></div><div><font face=3D"monospace">(Intercept) -1892.162 =C2=A0 =C2=
=A0377.784 =C2=A0-5.009 =C2=A00.01532 *=C2=A0</font></div><div><font face=
=3D"monospace">log(-k3) =C2=A0 =C2=A0 =C2=A0 32.791 =C2=A0 =C2=A0 =C2=A05.3=
04 =C2=A0 6.182 =C2=A00.00852 **</font></div><div><font face=3D"monospace">=
---</font></div><div><font face=3D"monospace">Signif. codes: =C2=A00 =E2=80=
=98***=E2=80=99 0.001 =E2=80=98**=E2=80=99 0.01 =E2=80=98*=E2=80=99 0.05 =
=E2=80=98.=E2=80=99 0.1 =E2=80=98 =E2=80=99 1</font></div><div><font face=
=3D"monospace"><br></font></div><div><font face=3D"monospace">Residual stan=
dard error: 19.37 on 3 degrees of freedom</font></div><div><font face=3D"mo=
nospace">Multiple R-squared: =C2=A00.9272,<span class=3D"Apple-tab-span" st=
yle=3D"white-space:pre"> </span>Adjusted R-squared: =C2=A00.903=C2=A0</font=
></div><div><font face=3D"monospace">F-statistic: 38.22 on 1 and 3 DF, =C2=
=A0p-value: 0.008523</font></div></div><div><font face=3D"monospace"><br></=
font></div><div><span style=3D"line-height:1.5">Best,</span><br></div><div>=
<br></div><div>Adam</div><div><br></div><div><br></div></div><br><div class=
=3D"gmail_quote"><div dir=3D"ltr">On Mon, Aug 29, 2016 at 10:24 AM Muhammad=
Abduh Nasution abduh^<a href=3D"http://mhs.unimed.ac.id">mhs.unimed.ac.id<=
/a> <<a href=3D"mailto:owner-chemistry(~)ccl.net">owner-chemistry(~)ccl.net<=
/a>> wrote:<br></div><blockquote class=3D"gmail_quote" style=3D"margin:0=
0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Sent to CCL by: "Muhammad Abduh Nasution" [abduh]~[<a href=3D"htt=
p://mhs.unimed.ac.id" rel=3D"noreferrer" target=3D"_blank">mhs.unimed.ac.id=
</a>]<br>
Dear CCL members.<br>
First, forgive me if this<br>
discussion may be not too<br>
computational chemistry. I've<br>
read many literature states that<br>
there are relationship between<br>
HOMO energy and redox<br>
potential, even this topic can be<br>
found on CCL archive. So I try to<br>
relate them based on data from<br>
"Oxtoby, D. W. (2008).<br>
Principles of Modern<br>
Chemistry" and "Lide, David R.<br>
(ed). (2005). CRC Handbook of<br>
Chemistry and Physics". I found<br>
that Ionization Potential of<br>
alkali metal and logaritmic<br>
function from \frac{V}{Mr\times<br>
r^5}\ (where V is redox potential<br>
in Volt, Mr is relative mass of<br>
atom in kg, and r is atomic radii<br>
in m), is have strong correlation<br>
showed by its R-squared. Here<br>
is script written in R, altough<br>
basically I'm python<br>
programmer.<br>
# data sequences of alkali<br>
metal properties<br>
> element<-<br>
c('Li','Na','K','Rb','Cs')<br>
# Ionization Potential of alkali<br>
metal<br>
> IP<-<br>
c(520.2,495.8,418.8,403,375.7)<br>
# redox potential of alkali metal<br>
> V<- c(-3.0401, -2.71, -2.931, -<br>
2.98, -3.026)<br>
# defining Angstrom unit<br>
> A =3D 10^-10<br>
# atomic radii of alkali metal<br>
> r<- c(1.52*A, 1.86*A, 2.27*A,<br>
2.47*A, 2.65*A)<br>
# atomic relative mass of alkali<br>
metal in kg<br>
> m<- c(0.0069412,<br>
0.02298977, 0.03909831,<br>
0.08546783, 0.132905452)<br>
# defining k<br>
> k =3D V/(m*(r^5))<br>
# relating between k and<br>
ionization potential<br>
> data <- data.frame(x=3Dlog(-k),<br>
y=3DIP)<br>
> pro <- lm(y ~ x, data=3Ddata)<br>
> summary(pro)<br>
Call: lm(formula =3D y ~ x, data =3D<br>
data) Residuals: 1 2 3 4 5 -<br>
10.883 25.245 -13.378 2.646 -<br>
3.629 Coefficients: Estimate<br>
Std. Error t value Pr(>|t|)<br>
(Intercept) -14167.3 2164.1 -<br>
6.547 0.00725 ** x 3074.9<br>
455.5 6.751 0.00664 ** ---<br>
Signif. codes: 0 '***' 0.001 '**'<br>
0.01 '*' 0.05 '.' 0.1 ' ' 1 Residual<br>
standard error: 17.84 on 3<br>
degrees of freedom Multiple R-<br>
Squared: 0.9382, Adjusted R-<br>
squared: 0.9177 F-statistic:<br>
45.58 on 1 and 3 DF, p-value:<br>
0.006638<br>
> data.entry(data)<br>
> plot(data)<br>
<br>
Well, is it relationship right? or it<br>
is just mathematical fit? If it is<br>
right, what theory behind it? I've<br>
search for it but until now I not<br>
get the theory.<br>
Best Regards<br>
<br>
Muhammad Abduh<br>
<br>
<br>
<br>
-=3D This is automatically added to each message by the mailing script =3D-=
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--001a113d092a45500e053b72e11a--
From owner-chemistry@ccl.net Thu Sep 1 11:31:00 2016
From: "Thomas Manz thomasamanz]*[gmail.com" <owner-chemistry:+:server.ccl.net>
To: CCL
Subject: CCL:G: Solvent problem in Gaussian
Message-Id: <-52370-160901112856-6936-GatJaWRxiRtQjRjcXaK60Q:+:server.ccl.net>
X-Original-From: Thomas Manz <thomasamanz{:}gmail.com>
Content-Type: multipart/alternative; boundary=94eb2c08853cdcdfa0053b73de7f
Date: Thu, 1 Sep 2016 09:28:49 -0600
MIME-Version: 1.0
Sent to CCL by: Thomas Manz [thomasamanz++gmail.com]
--94eb2c08853cdcdfa0053b73de7f
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Hi Divya,
Onsager model is for spherical molecules, so it isn't appropriate for your
system.
You should look into the polarizable continuum medium (PCM) method, which
can handle molecules of arbitrary shape.
Best,
Tom
On Thu, Sep 1, 2016 at 6:00 AM, Divya . divya(-)iitk.ac.in <
owner-chemistry[A]ccl.net> wrote:
>
> 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>
>
>
--94eb2c08853cdcdfa0053b73de7f
Content-Type: text/html; charset=UTF-8
Content-Transfer-Encoding: quoted-printable
<div dir=3D"ltr">Hi Divya,<div><br></div><div>Onsager model is for spherica=
l molecules, so it isn't appropriate for your system.<br></div><div>You=
should look into the polarizable continuum medium (PCM) method, which can =
handle molecules of arbitrary shape.</div><div><br></div><div>Best,</div><d=
iv><br></div><div>Tom</div><div class=3D"gmail_extra"><br><div class=3D"gma=
il_quote">On Thu, Sep 1, 2016 at 6:00 AM, Divya . divya(-)<a href=3D"http:/=
/iitk.ac.in">iitk.ac.in</a> <span dir=3D"ltr"><<a href=3D"mailto:owner-c=
hemistry[A]ccl.net" target=3D"_blank">owner-chemistry[A]ccl.net</a>></span> =
wrote:<br><blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;bord=
er-left:1px #ccc solid;padding-left:1ex"><br>
Sent to CCL by: "Divya=C2=A0 ." [divya=3D<a href=3D"http://iitk.a=
c.in" rel=3D"noreferrer" target=3D"_blank">iitk.ac.in</a>]<br>
I am running a Dipole solvent calculation in Gaussian as follows:<br>
<br>
#p=C2=A0 6-31g(d,p) b97d SCRF(Dipole,A0=3D5.5,eps=3D78.39)<br>
<br>
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,<br>
is there a default value of A0, where Gaussian itself decides the<br>
appropriate value for A0 based on the molecule ? If yes, how do I set A0<br=
>
to the default value ?<br>
<br>
when I run a calculation without specifying A0:<br>
<br>
#p=C2=A0 6-31g(d,p) b97d SCRF(Dipole,eps=3D78.39)<br>
<br>
I get the error:<br>
<br>
WANTED A FLOATING POINT NUMBER AS INPUT.<br>
=C2=A0 FOUND AN INTEGER AS INPUT.<br>
=C2=A0 1 2 1.0 3 1.0 4 1.0 9 1.0<br>
<br>
<br>
I am fairly new to Gaussian usage and thus some of my questions may be<br>
too basic but any assistance will be very helpful<br>
<br>
divya<br>
divya|<a href=3D"http://iitk.ac.in" rel=3D"noreferrer" target=3D"_blank">ii=
tk.ac.in</a><br>
<br>
<br>
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--94eb2c08853cdcdfa0053b73de7f--
From owner-chemistry@ccl.net Thu Sep 1 12:13:00 2016
From: "Igors Mihailovs igors.mihailovs0^gmail.com" <owner-chemistry*_*server.ccl.net>
To: CCL
Subject: CCL:G: Solvent problem in Gaussian
Message-Id: <-52371-160901115729-26542-pbg2xXEkhUVlZ6sMJCyvtg*_*server.ccl.net>
X-Original-From: Igors Mihailovs <igors.mihailovs0]~[gmail.com>
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
<http://dx.doi.org/10.1039/C6RA16456K>.
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
<div dir=3D"ltr"><p>Dear Divya,</p>
<p>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 <a href=
=3D"http://dx.doi.org/10.1039/C6RA16456K">this article</a>. <br>
</p>
<p>With best regards,</p><p>Igors Mihailovs</p>
<p>engineer/PhD Student</p>
<p>ISSP, University of Latvia</p><div class=3D"gmail_extra"><br>2016-09=
-01 15:00 GMT+03:00 Divya . divya(-)<a href=3D"http://iitk.ac.in">iitk.ac.i=
n</a> <span dir=3D"ltr"><<a href=3D"mailto:owner-chemistry..ccl.net" targ=
et=3D"_blank">owner-chemistry..ccl.net</a>></span>:<br><div class=3D"gmai=
l_quote"><blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;borde=
r-left:1px #ccc solid;padding-left:1ex"><br>
Sent to CCL by: "Divya=C2=A0 ." [divya=3D<a href=3D"http://iitk.a=
c.in" rel=3D"noreferrer" target=3D"_blank">iitk.ac.in</a>]<br>
I am running a Dipole solvent calculation in Gaussian as follows:<br>
<br>
#p=C2=A0 6-31g(d,p) b97d SCRF(Dipole,A0=3D5.5,eps=3D78.39)<br>
<br>
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,<br>
is there a default value of A0, where Gaussian itself decides the<br>
appropriate value for A0 based on the molecule ? If yes, how do I set A0<br=
>
to the default value ?<br>
<br>
when I run a calculation without specifying A0:<br>
<br>
#p=C2=A0 6-31g(d,p) b97d SCRF(Dipole,eps=3D78.39)<br>
<br>
I get the error:<br>
<br>
WANTED A FLOATING POINT NUMBER AS INPUT.<br>
=C2=A0 FOUND AN INTEGER AS INPUT.<br>
=C2=A0 1 2 1.0 3 1.0 4 1.0 9 1.0<br>
<br>
<br>
I am fairly new to Gaussian usage and thus some of my questions may be<br>
too basic but any assistance will be very helpful<br>
<br>
divya<br>
divya|<a href=3D"http://iitk.ac.in" rel=3D"noreferrer" target=3D"_blank">ii=
tk.ac.in</a><br>
<br>
<br>
<br>
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--94eb2c05608e02505f053b7445c4--