From owner-chemistry@ccl.net Wed Apr 15 00:54:01 2009
From: "Sharan sara180681_+_gmail.com" <owner-chemistry/a\server.ccl.net>
To: CCL
Subject: CCL:G: Translation vector constructing Free Software available??
Message-Id: <-39078-090415004306-1143-bnBpSQAMm6G0KeDIeSZD9Q/a\server.ccl.net>
X-Original-From: Sharan <sara180681-$-gmail.com>
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Date: Wed, 15 Apr 2009 10:11:37 +0530
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Sent to CCL by: Sharan [sara180681]^[gmail.com]
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Dear all
For polymers we have to take monomer unit and construct Translation vector,
which has to be given in the input file. With Gaussian view its possible to
construct this translation vector. I don't have access to Gaussian View.

Is there any other software which can allow to construct Translation Vector.
I am looking for free ware which can help me in constructing Translation
vector for Gaussian input.

-- 
SARAVANAN.I
Jr. Scientist Chemoinformatics

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Dear all<div><br></div><div>For polymers we have to take monomer unit and c=
onstruct Translation vector, which has to be given in the input file. With =
Gaussian view its possible to construct this translation vector. I don&#39;=
t have access to Gaussian View.=A0</div>
<div><br></div><div>Is there any other software which can allow to construc=
t Translation Vector. I am looking for=A0free ware=A0which can help me in c=
onstructing Translation vector for Gaussian input.</div><div><br>-- <br>SAR=
AVANAN.I <br>
Jr. Scientist Chemoinformatics<br>
</div>

--000e0cd24232161ad20467909094--


From owner-chemistry@ccl.net Wed Apr 15 01:36:00 2009
From: "Chun-Yi Sung juneyi1*|*yahoo.com.tw" <owner-chemistry~~server.ccl.net>
To: CCL
Subject: CCL:G: A way to quantify interatomic interactions
Message-Id: <-39079-090415013204-19484-4Rv8/p1PN7vBl3MeU3w+/A~~server.ccl.net>
X-Original-From: "Chun-Yi  Sung" <juneyi1|-|yahoo.com.tw>
Date: Wed, 15 Apr 2009 01:32:01 -0400


Sent to CCL by: "Chun-Yi  Sung" [juneyi1---yahoo.com.tw]
Dear CCLers,

     I am studying the adsorption of some organic molecules on the zeolite surface using DFT in G03. I 
wonder if there is a way that I can quantify each interatomic interaction between the adsorbate and 
the surface (not necessarily hydrogen bonding interactions), say, some population analysis ?

thanks

Chun-Yi


From owner-chemistry@ccl.net Wed Apr 15 02:31:00 2009
From: "Joaquin Barroso Flores joaco_barroso.:.yahoo.com" <owner-chemistry#%#server.ccl.net>
To: CCL
Subject: CCL: ERROR IN INITNF
Message-Id: <-39080-090414165726-4322-0a0KgP9izcdPkNvSEiDMhg#%#server.ccl.net>
X-Original-From: Joaquin Barroso Flores <joaco_barroso%yahoo.com>
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Date: Tue, 14 Apr 2009 12:57:06 -0700 (PDT)
MIME-Version: 1.0


Sent to CCL by: Joaquin Barroso Flores [joaco_barroso!A!yahoo.com]


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Hi there

Try changing the coordinate system from internal coordinates to cartesian. =
I seem to remember this helped me once with a similar error. I hope it may =
help you.

Best regards,
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D

Joaquin Barroso-Flores, Ph. D. =20

Facultatea de Chimie

Universitatea Babes-Bolyai

Cluj-Napoca, Romania



http://joaquinbarroso.com

http://joaquinbarroso.wordpress.com



Correo alterno:

joaquinbarroso''a''chem.ubbcluj.ro

joaquin.barroso''a''gmail.com=20

"Blogastronom=EDa": http://joaquinbarroso.blogspot.com=20

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D

--- El mar 14-abr-09, Chris Perry christopher.perry2]*[wits.ac.za <owner-ch=
emistry!A!ccl.net> escribi=F3:
De:: Chris Perry christopher.perry2]*[wits.ac.za <owner-chemistry!A!ccl.net>
Asunto: CCL: ERROR IN INITNF
A: "Flores, Joaquin Barroso " <joaco_barroso!A!yahoo.com>
Fecha: martes, 14 abril, 2009, 8:13 am

Sent to CCL by: "Chris  Perry" [christopher.perry2++wits.ac.za]
Dear all

I've been trying to do a geometry optimization and frequency calculation on
a cadmium complex using the Douglas-Kroll-Hess method to account for
relativistic effects. However, I get the following error message:

 ************************************************
 ** ERROR IN INITNF. NUMBER OF VARIABLES ( 81) **
 **   INCORRECT (SHOULD BE BETWEEN 1
 AND 50)   **
 ************************************************


The root section of my input file looks as follows:

%Chk=3D8m_alv4_0a_monomer
%Mem=3D6000MB
%NprocShared=3D8
%NprocLinda=3D1
#P B3LYP/Gen
# Opt Pseudo=3Dread
# Test Int(DKH)
# Freq

The error message only appears when I add the Int(DKH) keyword.
Does this mean that the Douglas-Kroll-Hess calculation is limited to system=
s
with 50 or less variables? Is there any way around this problem?


Thanks in advance

Christopher B. Perry, PhD
Lecturer, School of Chemistry
University of the Witwatersrand
PO Wits, Johannesburg
2050, South Africa



-=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt=0A=0A=0A      =A1Obt=E9n la mejor experiencia en la web! Descarga gratis e=
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<table cellspacing=3D"0" cellpadding=3D"0" border=3D"0" ><tr><td valign=3D"=
top" style=3D"font: inherit;"><div id=3D"yiv1587543596">Hi there<br><br>Try=
 changing the coordinate system from internal coordinates to cartesian. I s=
eem to remember this helped me once with a similar error. I hope it may hel=
p you.<br><br>Best regards,<br>=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D<br>
Joaquin Barroso-Flores, Ph. D.  <br>
Facultatea de Chimie<br>
Universitatea Babes-Bolyai<br>
Cluj-Napoca, Romania<br>
<br>
http://joaquinbarroso.com<br>
http://joaquinbarroso.wordpress.com<br>
<br>
Correo alterno:<br>
joaquinbarroso''a''chem.ubbcluj.ro<br>
joaquin.barroso''a''gmail.com <br>
"Blogastronom=EDa": http://joaquinbarroso.blogspot.com <br>
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D<br><br>-=
-- El <b>mar 14-abr-09, Chris Perry christopher.perry2]*[wits.ac.za <i>&lt;=
owner-chemistry!A!ccl.net&gt;</i></b> escribi=F3:<br><blockquote style=3D"bor=
der-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"=
>De:: Chris Perry christopher.perry2]*[wits.ac.za &lt;owner-chemistry!A!ccl.n=
et&gt;<br>Asunto: CCL: ERROR IN INITNF<br>A: "Flores, Joaquin Barroso -id#4=
bi-" &lt;joaco_barroso!A!yahoo.com&gt;<br>Fecha: martes, 14 abril, 2009, 8:13=
 am<br><br><pre>Sent to CCL by: "Chris  Perry" [christopher.perry2++wits.ac=
.za]<br>Dear all<br><br>I've been trying to do a geometry optimization and =
frequency calculation on<br>a cadmium complex using the Douglas-Kroll-Hess =
method to account for<br>relativistic effects. However, I get the following=
 error message:<br><br> ************************************************<br=
> ** ERROR IN INITNF. NUMBER OF VARIABLES ( 81) **<br> **   INCORRECT (SHOU=
LD BE BETWEEN
 1<br> AND 50)   **<br> ************************************************<br=
><br><br>The root section of my input file looks as follows:<br><br>%Chk=3D=
8m_alv4_0a_monomer<br>%Mem=3D6000MB<br>%NprocShared=3D8<br>%NprocLinda=3D1<=
br>#P B3LYP/Gen<br># Opt Pseudo=3Dread<br># Test Int(DKH)<br># Freq<br><br>=
The error message only appears when I add the Int(DKH) keyword.<br>Does thi=
s mean that the Douglas-Kroll-Hess calculation is limited to systems<br>wit=
h 50 or less variables? Is there any way around this problem?<br><br><br>Th=
anks in advance<br><br>Christopher B. Perry, PhD<br>Lecturer, School of Che=
mistry<br>University of the Witwatersrand<br>PO Wits, Johannesburg<br>2050,=
 South Africa<br><br><br><br>-=3D This is automatically added to each messa=
ge by the mailing script =3D-<br>To recover the email address of the author=
 of the message, please change<br>the strange characters on the top line to=
 the !A! sign. You can also<br>look up the X-Original-From: line in the mail<=
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rs.txt<br><br<br>=
<br><br></pre></blockquote></div></td></tr></table><br>=0A=0A=0A=0A      <h=
r size=3D1><br><font face=3D"Verdana" size=3D"-2">=A1Obt=E9n la mejor exper=
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From owner-chemistry@ccl.net Wed Apr 15 04:10:01 2009
From: "Joaquin Barroso Flores joaco_barroso/./yahoo.com" <owner-chemistry**server.ccl.net>
To: CCL
Subject: CCL:G: Iodine basis set
Message-Id: <-39081-090415033958-18863-ByP0tplzuoeCMywe/Azamg**server.ccl.net>
X-Original-From: Joaquin Barroso Flores <joaco_barroso+/-yahoo.com>
Content-Type: multipart/alternative; boundary="0-515448896-1239777480=:61731"
Date: Tue, 14 Apr 2009 23:38:00 -0700 (PDT)
MIME-Version: 1.0


Sent to CCL by: Joaquin Barroso Flores [joaco_barroso.:.yahoo.com]

--0-515448896-1239777480=:61731
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Hi
I think yours is more of a format problem. You said you copied the **** str=
ing as well as the basis set. When using the GEN keyword in gaussian you mu=
st skip the first four stars and just keep them to mark the end of each bas=
is set for each element.
For example:

charge multiplicity
coordinates
blank line
basis set
****
basis set for next element
****
blank line

I hope this might be of help.

Cheers!
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D

Joaquin Barroso-Flores, Ph. D. =20

Facultatea de Chimie

Universitatea Babes-Bolyai

Cluj-Napoca, Romania

http://joaquinbarroso.com

http://joaquinbarroso.wordpress.com

"Blogastronom=EDa": http://joaquinbarroso.blogspot.com=20

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D

--- El mar 14-abr-09, Barbara Jagoda-Cwiklik barbara(_)fh.huji.ac.il <owner=
-chemistry##ccl.net> escribi=F3:
De:: Barbara Jagoda-Cwiklik barbara(_)fh.huji.ac.il <owner-chemistry##ccl.ne=
t>
Asunto: CCL:G: Iodine basis set
A: "Flores, Joaquin Barroso " <joaco_barroso##yahoo.com>
Fecha: martes, 14 abril, 2009, 6:54 am

Sent to CCL by: Barbara Jagoda-Cwiklik [barbara-,-fh.huji.ac.il]
On Tue, Apr 7, 2009 at 1:46 PM, aps1968*_*googlemail.com
<owner-chemistry]_[ccl.net> wrote:
>
> Sent to CCL by: aps1968,googlemail.com
> Dear Kavitha and Marcel,
>
> thank you for your advices. I have followed them, but I still have
> got a problem. Maybe I am wrong in details? I open
> your link, then I click on Iodine, select Def2-TZVP on the left side,
> select format Gaussian94, get basis set, and I have this:
>
> !  Def2-TZVP  EMSL  Basis Set Exchange Library   4/7/09 3:19 AM
> ! Elements                             References
> ! --------                             ----------
> ! H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe
> Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn
> Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn: F.
> Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys., Balanced basis sets
> of split valence, triple zeta valence and quadruple zeta valence
> ! quality for H to Rn: Design and assessment of accuracy 7, 3297 (2005).
> !
>
>
>
> ****
> I     0
> S   5   1.00
>   5899.5791533              0.24188269271E-03
>    898.54238765             0.15474041742E-02
>    200.37237912             0.42836684457E-02
>     31.418053840           -0.39417936275E-01
>     15.645987838            0.96086691992
> S   2   1.00
>     11.815741857            0.75961524091
>      6.4614458287           0.42495501835
>
> etc., so I copy+paste what I have between the lines with **** (including
them)
> at the end of my input file. In the method line I have
> B3LYP Int=3DUltrafine TZVP ExtraBasis
> so it looks OK. But in the output at the end:
>
> Standard basis: TZVP (5D, 7F)
> Consistency failure in StorEm.
> Error termination via Lnk1e in... etc
>
> Any further comment?
>
> Cheers,
>
> Andrzej Szymoszek

Dear Andrzej,

It's very likely that ExtraBasis keyword does not work properly - I
replaced it in your command line with GEN keyword and than the job
works fine (below coordinates lines you have to paste basis sets for
all atoms you have).

The command line is: #P B3LYP/gen Int=3DUltrafine pseudo=3Dcards - it has
pseudo=3Dcards since the basis set you want to use has also
pseudopotential (below references on EMSl page). I hope it will help
you :-)

Good luck,
Basia

--=20
Barbara Jagoda-Cwiklik, Ph.D
The Fritz Haber Research Center for Molecular Dynamics
Institute of Chemistry
The Hebrew University of Jerusalem
Jerusalem, ISRAEL
e-mail: barbara]_[fh.huji.ac.il
www: bcwiklik.googlepages.com



-=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt=0A=0A=0A      =A1Obt=E9n la mejor experiencia en la web! Descarga gratis e=
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<table cellspacing=3D"0" cellpadding=3D"0" border=3D"0" ><tr><td valign=3D"=
top" style=3D"font: inherit;">Hi<br>I think yours is more of a format probl=
em. You said you copied the **** string as well as the basis set. When usin=
g the GEN keyword in gaussian you must skip the first four stars and just k=
eep them to mark the end of each basis set for each element.<br>For example=
:<br><br>charge multiplicity<br>coordinates<br>blank line<br>basis set<br>*=
***<br>basis set for next element<br>****<br>blank line<br><br>I hope this =
might be of help.<br><br>Cheers!<br>=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D<br>
Joaquin Barroso-Flores, Ph. D.  <br>
Facultatea de Chimie<br>
Universitatea Babes-Bolyai<br>
Cluj-Napoca, Romania<br>
http://joaquinbarroso.com<br>
http://joaquinbarroso.wordpress.com<br>
"Blogastronom=EDa": http://joaquinbarroso.blogspot.com <br>
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D<br><br>-=
-- El <b>mar 14-abr-09, Barbara Jagoda-Cwiklik barbara(_)fh.huji.ac.il <i>&=
lt;owner-chemistry##ccl.net&gt;</i></b> escribi=F3:<br><blockquote style=3D"=
border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5p=
x;">De:: Barbara Jagoda-Cwiklik barbara(_)fh.huji.ac.il &lt;owner-chemistry=
##ccl.net&gt;<br>Asunto: CCL:G: Iodine basis set<br>A: "Flores, Joaquin Barr=
oso " &lt;joaco_barroso##yahoo.com&gt;<br>Fecha: martes, 14 abril, 2=
009, 6:54 am<br><br><pre>Sent to CCL by: Barbara Jagoda-Cwiklik [barbara-,-=
fh.huji.ac.il]<br>On Tue, Apr 7, 2009 at 1:46 PM, aps1968*_*googlemail.com<=
br>&lt;owner-chemistry]_[ccl.net&gt; wrote:<br>&gt;<br>&gt; Sent to CCL by:=
 aps1968,googlemail.com<br>&gt; Dear Kavitha and Marcel,<br>&gt;<br>&gt; th=
ank you for your advices. I have followed them, but I still have<br>&gt; go=
t a problem. Maybe I am wrong in details? I open<br>&gt; your link, then I =
click on
 Iodine, select Def2-TZVP on the left side,<br>&gt; select format Gaussian9=
4, get basis set, and I have this:<br>&gt;<br>&gt; !  Def2-TZVP  EMSL  Basi=
s Set Exchange Library   4/7/09 3:19 AM<br>&gt; ! Elements                 =
            References<br>&gt; ! --------                             -----=
-----<br>&gt; ! H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V =
Cr Mn Fe<br>&gt; Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd=
 Ag Cd In Sn<br>&gt; Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi=
 Po At Rn: F.<br>&gt; Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys., Bal=
anced basis sets<br>&gt; of split valence, triple zeta valence and quadrupl=
e zeta valence<br>&gt; ! quality for H to Rn: Design and assessment of accu=
racy 7, 3297 (2005).<br>&gt; !<br>&gt;<br>&gt;<br>&gt;<br>&gt; ****<br>&gt;=
 I     0<br>&gt; S   5   1.00<br>&gt;   5899.5791533              0.2418826=
9271E-03<br>&gt;    898.54238765           =20
 0.15474041742E-02<br>&gt;    200.37237912             0.42836684457E-02<br=
>&gt;     31.418053840           -0.39417936275E-01<br>&gt;     15.64598783=
8            0.96086691992<br>&gt; S   2   1.00<br>&gt;     11.815741857   =
         0.75961524091<br>&gt;      6.4614458287           0.42495501835<br=
>&gt;<br>&gt; etc., so I copy+paste what I have between the lines with ****=
 (including<br>them)<br>&gt; at the end of my input file. In the method lin=
e I have<br>&gt; B3LYP Int=3DUltrafine TZVP ExtraBasis<br>&gt; so it looks =
OK. But in the output at the end:<br>&gt;<br>&gt; Standard basis: TZVP (5D,=
 7F)<br>&gt; Consistency failure in StorEm.<br>&gt; Error termination via L=
nk1e in... etc<br>&gt;<br>&gt; Any further comment?<br>&gt;<br>&gt; Cheers,=
<br>&gt;<br>&gt; Andrzej Szymoszek<br><br>Dear Andrzej,<br><br>It's very li=
kely that ExtraBasis keyword does not work properly - I<br>replaced it in y=
our command line with GEN keyword and than the job<br>works fine
 (below coordinates lines you have to paste basis sets for<br>all atoms you=
 have).<br><br>The command line is: #P B3LYP/gen Int=3DUltrafine pseudo=3Dc=
ards - it has<br>pseudo=3Dcards since the basis set you want to use has als=
o<br>pseudopotential (below references on EMSl page). I hope it will help<b=
r>you :-)<br><br>Good luck,<br>Basia<br><br>-- <br>Barbara Jagoda-Cwiklik, =
Ph.D<br>The Fritz Haber Research Center for Molecular Dynamics<br>Institute=
 of Chemistry<br>The Hebrew University of Jerusalem<br>Jerusalem, ISRAEL<br=
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From owner-chemistry@ccl.net Wed Apr 15 05:44:01 2009
From: "Jens Spanget-Larsen spanget(0)ruc.dk" <owner-chemistry#server.ccl.net>
To: CCL
Subject: CCL:G: Iodine basis set
Message-Id: <-39082-090415054211-18956-4uPjc7eEDbVpXaqBgAn7tw#server.ccl.net>
X-Original-From: Jens Spanget-Larsen <spanget_._ruc.dk>
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Date: Wed, 15 Apr 2009 10:46:02 +0200
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Sent to CCL by: Jens Spanget-Larsen [spanget_+_ruc.dk]


Dear Andrzej!

Depending on the purpose of your calculations, a very simple procedure 
is to apply the all-electron basis set DGDZVP which is contained in 
Gaussian. B3LYP/DGDZVP calculations have been reported to perform 
satisfactorily for several systems involving iodine [1,2], and we 
recently obtained excellent results in a study of the molecular and 
vibrational structure of pyridine-iodine compounds [3].

Yours, Jens >--<

[1] Godbout at al., Can. J. Chem. 70 (1992) 560.
[2] Sosa et al., J. Phys. Chem. 96 (1992) 6630.
[3] Karlsen & Spanget-Larsen. Chem. Phys. Lett. (2009), 
doi:10.1016/j.cplett.2009.04.005

  ------------------------------------------------------
  JENS SPANGET-LARSEN         Office:      +45 4674 2710
  Dept. of Science (18.1)     Fax:         +45 4674 3011
  Roskilde University         Mobile:      +45 2320 6246
  P.O.Box 260                 E-Mail:     spanget : ruc.dk
  DK-4000 Roskilde, Denmark   http://www.ruc.dk/~spanget
  ------------------------------------------------------



Barbara Jagoda-Cwiklik barbara(_)fh.huji.ac.il wrote:
> Sent to CCL by: Barbara Jagoda-Cwiklik [barbara-,-fh.huji.ac.il]
> On Tue, Apr 7, 2009 at 1:46 PM, aps1968*_*googlemail.com
> <owner-chemistry]_[ccl.net> wrote:
>   
>> Sent to CCL by: aps1968,googlemail.com
>> Dear Kavitha and Marcel,
>>
>> thank you for your advices. I have followed them, but I still have
>> got a problem. Maybe I am wrong in details? I open
>> your link, then I click on Iodine, select Def2-TZVP on the left side,
>> select format Gaussian94, get basis set, and I have this:
>>
>> !  Def2-TZVP  EMSL  Basis Set Exchange Library   4/7/09 3:19 AM
>> ! Elements                             References
>> ! --------                             ----------
>> ! H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe
>> Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn
>> Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn: F.
>> Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys., Balanced basis sets
>> of split valence, triple zeta valence and quadruple zeta valence
>> ! quality for H to Rn: Design and assessment of accuracy 7, 3297 (2005).
>> !
>>
>>
>>
>> ****
>> I     0
>> S   5   1.00
>>   5899.5791533              0.24188269271E-03
>>    898.54238765             0.15474041742E-02
>>    200.37237912             0.42836684457E-02
>>     31.418053840           -0.39417936275E-01
>>     15.645987838            0.96086691992
>> S   2   1.00
>>     11.815741857            0.75961524091
>>      6.4614458287           0.42495501835
>>
>> etc., so I copy+paste what I have between the lines with **** (including them)
>> at the end of my input file. In the method line I have
>> B3LYP Int=Ultrafine TZVP ExtraBasis
>> so it looks OK. But in the output at the end:
>>
>> Standard basis: TZVP (5D, 7F)
>> Consistency failure in StorEm.
>> Error termination via Lnk1e in... etc
>>
>> Any further comment?
>>
>> Cheers,
>>
>> Andrzej Szymoszek
>>     
>
> Dear Andrzej,
>
> It's very likely that ExtraBasis keyword does not work properly - I
> replaced it in your command line with GEN keyword and than the job
> works fine (below coordinates lines you have to paste basis sets for
> all atoms you have).
>
> The command line is: #P B3LYP/gen Int=Ultrafine pseudo=cards - it has
> pseudo=cards since the basis set you want to use has also
> pseudopotential (below references on EMSl page). I hope it will help
> you :-)
>
> Good luck,
> Basia
>
>


From owner-chemistry@ccl.net Wed Apr 15 06:34:00 2009
From: "Stan van Gisbergen vangisbergen:+:scm.com" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL: All-electron basis sets for actinides
Message-Id: <-39083-090415062654-8720-dz+GzsOfQ9LzAlroFWm7PQ*server.ccl.net>
X-Original-From: Stan van Gisbergen <vangisbergen|-|scm.com>
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Sent to CCL by: Stan van Gisbergen [vangisbergen%%scm.com]

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Dear Dr. Garrison,

The Amsterdam Density Functional program (ADF) comes with a full set  
of Slater basis sets for elements 1 up to 118.
http://www.scm.com/Products/atomicdata/Welcome.html

The basis sets range from very small up to basis set limit (quadruple  
zeta with many polarization functions).
All-electron basis sets are available for all elements and can be  
used in combination with the ZORA relativistic method in ADF (scalar  
relativistic and spin-orbit coupling included during the SCF).

The overview for Uranium is given here:
http://www.scm.com/Products/atomicdata/U

Free download of the Slater basis sets: http://www.scm.com/Downloads/ 
zorabasis/Welcome.html
Example: http://www.scm.com/Downloads/zorabasis/QZ4P/U

If you have any questions, let us know.

Best regards,
Stan van Gisbergen

On Apr 8, 2009, at 10:37 PM, Stephen.Garrison+/-srnl.doe.gov wrote:

>
> Does anyone know of a published, all-electron basis set for  
> actinide elements, especially uranium and plutonium? The EMSL  
> library only seems to have Effective Core Potential (ECP) basis sets.
>
> Thanks.
>
> --
> Stephen L. Garrison, Ph.D.
> Senior Engineer
> Engineering Modeling and Simulation
> Savannah River National Laboratory
> Savannah River Site
> 773-42A, Room 181
> Aiken, SC 29808
> 803-725-2404
> Stephen.Garrison++SRNL.doe.gov


Dr. S.J.A. van Gisbergen
Chief Executive Officer
Scientific Computing & Modelling NV
Theoretical Chemistry, Vrije Universiteit
De Boelelaan 1083
1081 HV Amsterdam
The Netherlands
vangisbergen++scm.com
http://www.scm.com
(web site recently restyled)
T: +31-20-5987626
F: +31-20-5987629




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<html><body style=3D"word-wrap: break-word; -webkit-nbsp-mode: space; =
-webkit-line-break: after-white-space; ">
Dear Dr. Garrison,=A0<div><br></div><div>The Amsterdam Density =
Functional program (ADF) comes with a full set of Slater basis sets for =
elements 1 up to 118.</div><div><a =
href=3D"http://www.scm.com/Products/atomicdata/Welcome.html">http://www.sc=
m.com/Products/atomicdata/Welcome.html</a></div><div><br></div><div>The =
basis sets range from very small up to basis set limit (quadruple zeta =
with many polarization functions).=A0</div><div>All-electron basis sets =
are available for all elements and can be used in combination with the =
ZORA relativistic method in ADF (scalar relativistic and spin-orbit =
coupling included during the SCF).=A0</div><div><br></div><div>The =
overview for Uranium is given here:=A0</div><div><a =
href=3D"http://www.scm.com/Products/atomicdata/U">http://www.scm.com/Produ=
cts/atomicdata/U</a></div><div><br></div><div>Free download of the =
Slater basis sets:=A0<a =
href=3D"http://www.scm.com/Downloads/zorabasis/Welcome.html">http://www.sc=
m.com/Downloads/zorabasis/Welcome.html</a></div><div>Example: <a =
href=3D"http://www.scm.com/Downloads/zorabasis/QZ4P/U">http://www.scm.com/=
Downloads/zorabasis/QZ4P/U</a></div><div><br></div><div>If you have any =
questions, let us know.=A0</div><div><br></div><div>Best =
regards,</div><div>Stan van Gisbergen=A0</div><div>=A0<br><div><div>On =
Apr 8, 2009, at 10:37 PM, Stephen.Garrison+/-srnl.doe.gov =
wrote:</div><br class=3D"Apple-interchange-newline"><blockquote =
type=3D"cite"><br><font size=3D"2" face=3D"sans-serif">Does anyone know =
of a published, all-electron basis set for actinide elements, especially =
uranium and plutonium? The EMSL library only seems to have Effective =
Core Potential (ECP) basis sets.</font> <br> <br><font size=3D"2" =
face=3D"sans-serif">Thanks.</font> <br><font size=3D"2" =
face=3D"sans-serif"><br> --<br> Stephen L. Garrison, Ph.D.<br> Senior =
Engineer<br> Engineering Modeling and Simulation<br> Savannah River =
National Laboratory<br> Savannah River Site<br> 773-42A, Room 181<br> =
Aiken, SC 29808<br> 803-725-2404<br> Stephen.Garrison++SRNL.doe.gov<br> =
</font></blockquote></div></div><div><br></div><div> <span =
class=3D"Apple-style-span" style=3D"border-collapse: separate; color: =
rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: =
normal; font-variant: normal; font-weight: normal; letter-spacing: =
normal; line-height: normal; orphans: 2; text-align: auto; text-indent: =
0px; text-transform: none; white-space: normal; widows: 2; word-spacing: =
0px; -webkit-border-horizontal-spacing: 0px; =
-webkit-border-vertical-spacing: 0px; =
-webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: =
auto; -webkit-text-stroke-width: 0; "><span class=3D"Apple-style-span" =
style=3D"border-collapse: separate; -webkit-border-horizontal-spacing: =
0px; -webkit-border-vertical-spacing: 0px; color: rgb(0, 0, 0); =
font-family: Helvetica; font-size: 12px; font-style: normal; =
font-variant: normal; font-weight: normal; letter-spacing: normal; =
line-height: normal; -webkit-text-decorations-in-effect: none; =
text-indent: 0px; -webkit-text-size-adjust: auto; text-transform: none; =
orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><div =
style=3D"margin-top: 0px; margin-right: 0px; margin-bottom: 0px; =
margin-left: 0px; ">Dr. S.J.A. van Gisbergen</div><div =
style=3D"margin-top: 0px; margin-right: 0px; margin-bottom: 0px; =
margin-left: 0px; ">Chief Executive Officer</div><div style=3D"margin-top:=
 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; =
">Scientific Computing &amp; Modelling NV</div><div style=3D"margin-top: =
0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; =
">Theoretical Chemistry, Vrije Universiteit</div><div style=3D"margin-top:=
 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">De =
Boelelaan 1083</div><div style=3D"margin-top: 0px; margin-right: 0px; =
margin-bottom: 0px; margin-left: 0px; ">1081 HV Amsterdam</div><div =
style=3D"margin-top: 0px; margin-right: 0px; margin-bottom: 0px; =
margin-left: 0px; ">The Netherlands=A0=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =
=A0 =A0 =A0 =A0 =A0 =A0 =A0</div><div style=3D"margin-top: 0px; =
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style=3D"margin-top: 0px; margin-right: 0px; margin-bottom: 0px; =
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From owner-chemistry@ccl.net Wed Apr 15 14:38:01 2009
From: "Tim Dransfield timothy.dransfield!=!umb.edu" <owner-chemistry]^[server.ccl.net>
To: CCL
Subject: CCL:G: Trouble with G98 PCM caculations, "Increase the MxTs"?
Message-Id: <-39084-090415143607-25007-t9c+wMkFtzPS/dQisBe5vw]^[server.ccl.net>
X-Original-From: "Tim  Dransfield" <timothy.dransfield*umb.edu>
Date: Wed, 15 Apr 2009 14:36:02 -0400


Sent to CCL by: "Tim  Dransfield" [timothy.dransfield^-^umb.edu]
I received no responses from the list, but I DID get a response from Gaussian's help desk.  I'm posting it here so that other people searching for a solution to their trouble will at least see that the question has been answered, albeit not in a particularly useful way:

  Dr. Dransfield,

     Thank you for giving us a chance to comment.  The short answer here is
that you are out of luck.   G98W had fixed arrays for holding the tiles
for the solvent cavities.  These could not be changed at run time and you comment that you are trying to increase TSNum to get good results.  This is a collision course.

      We completely rewrote this code for Gaussian03 and have improved it further for Gaussian 09.  There is no option for changing G98W.  You can try decreasing the number of tiles but that probably has other drawbacks.

      Do you have access to Gaussian03?  Possibly with a colleague at another university who could run a calculation for you?

---------------------------

 Sent to CCL by: "Tim  Dransfield" [timothy.dransfield#,#umb.edu]
 Hello, everyone
 I've got an undergraduate struggling with a fairly ambitious computational
 project for his senior thesis, trying to model some transformations of nicotine
 in water solutions.  He's running with the PCM model in B3LYP/6-31G**, and has a
 recurring problem that I can't find anywhere in the Gaussian manual.
 Unfortunately, all of my expertise is in gas phase calculations, and I'm at a
 loss.  It's also frustrating, because a quick search of the CCL archives shows
 that this problem shows up annually... but there are no posted solutions!
 The problem begins when the PCM calculation fails due to insufficient tesserae.
 We use TSNUM to increase that value, and the job will often converge.  However,
 in some recent cases with the larger basis set, we run into an error that we
 can't explain.  A sample:
  Solvent: WATER
  Model  : PCM/UAHF, Icomp = 2
  Version: MATRIX INVERSION
  Cavity : ICOSAHEDRA with 320 initial tesserae
  ------------------------------------------------------------------------------
  Nord Group  Hybr  Charge Alpha Radius            Bonded to
    1   CH    sp2   0.08   1.20  1.815     C2  [s]  N6  [d]
    2   C     sp3   0.08   1.20  1.500     C1  [s]  C3  [s]  C11 [s]
    3   CH    sp2   0.08   1.20  1.905     C2  [s]  C4  [d]
    4   CH    sp2   0.08   1.20  1.815     C3  [d]  C5  [s]
    5   CH    sp3   0.08   1.20  1.635     C4  [s]  N6  [s]
    6   N     sp2   0.08   1.20  1.590     C1  [d]  C5  [s]
   11   CH    sp3   0.08   1.20  1.680     C2  [s]  C13 [s]
   13   CH2   sp3   0.08   1.20  1.860     C11 [s]  C16 [s]
   16   CH2   sp3   0.08   1.20  1.680     C13 [s]  C19 [s]
   19   CH2   sp3   0.08   1.20  1.770     C16 [s]  N22 [s]
   22   NH    sp3   0.08   1.20  1.590     C19 [s]  C24 [s]
   24   CH3   sp3   0.08   1.20  1.860     N22 [s]
  ------------------------------------------------------------------------------
  Too many tesserae.  Increase the MxTs.
  Error termination via Lnk1e in c:\program files\g98w\l502.exe.
 I do not know HOW to increase the MxTs, nor what a reasonable number might be.
 (This job was run with TSNUM=300)
 We would both very much appreciate any input from the list!  Thanks in advance.
 Tim
 Timothy Dransfield
 Department of Chemistry
 UMass Boston
 timothy.dransfield-$-umb.edu