From owner-chemistry@ccl.net Mon Mar 19 03:41:00 2012
From: "Krati Joshi kjjulie.joshi%a%gmail.com" <owner-chemistry]=[server.ccl.net>
To: CCL
Subject: CCL: Error in modconfig during optimization in deMon2k
Message-Id: <-46523-120319033831-6225-8ZOlMZqGwssFfsd6IptP8w]=[server.ccl.net>
X-Original-From: "Krati Joshi" <kjjulie.joshi[#]gmail.com>
Date: Mon, 19 Mar 2012 03:38:21 -0400
Sent to CCL by: "Krati Joshi" [kjjulie.joshi~~gmail.com]
Dear all,
My system consists of C,H,O,S and one heavy metal like Zr or Th. I am using deMon2k for its optimization. For Zr and Th i am using ECPS and for other atoms i am using 6-31g(d,p) basis set. But my job is terminating with an error message
**************************
*** ERROR IN MODCONFIG ***
**************************
*** TIGHT BINDING CONFIGURATION FOR ATOM (n) FAILED ***
where n is the no. of Th or Zr atom.
All the calculations are performed at DFT/BLYP level of theory. If anybody can suggest me something in this matter it will be highly obliged. Thanks in advance.
> From
Krati Joshi
National chemical laboratory
Pune, India
Email-kjjulie.joshi-at-gmail.com
From owner-chemistry@ccl.net Mon Mar 19 09:28:00 2012
From: "psavita savita.pundlik ~ crl-global.com" <owner-chemistry : server.ccl.net>
To: CCL
Subject: CCL:G: PBC calculations
Message-Id: <-46524-120319010727-19919-EKAO+3Nd3yugQbCOoFA3uw : server.ccl.net>
X-Original-From: psavita <savita.pundlik-#-crl-global.com>
Content-Transfer-Encoding: quoted-printable
Content-Type: text/html;
charset=ISO-8859-1
Date: Mon, 19 Mar 2012 10:37:16 +0530
MIME-Version: 1.0
MIME-Version: 1.0
Sent to CCL by: psavita [savita.pundlik###crl-global.com]
<font face=3D"Default Sans Serif,Verdana,Arial,Helvetica,sans-serif" size=
=3D"2"> <div>Hello Anja,<br><br>The k-mesh in a PBC calculation does not st=
and for no. of times the lattice is repeated.<br>The PBC implies, the latti=
ce is repeated infinitely in all dimensions.<br>The k-mesh is the grid in t=
he 1st Brillioun Zone. The right choice varies according to <br>system and =
its symmetry. It should be sufficiently dense to mimic the entire system<br=
>within the given accuracy, such that further closeness does cause any chan=
ge in <br>outcomes like energy. <br>You may go through 'Electronic Structur=
e : basic theory and practical methods' <br>by Richard Martin.<br><br>Thank=
s and best wishes,<br><br></div> <div><font face=3D"Default Sans Serif,Verd=
ana,Arial,Helvetica,sans-serif" size=3D"2"> <div><font style=3D"font-family=
: Georgia,Default Serif,serif;" color=3D"#0000ff"><font color=3D"#999900"><=
font color=3D"#0000ff">P.S. Henceforth kindly mail to <a class=3D"moz-txt-l=
ink-abbreviated" href=3D"mailto:savita.pundlik(~)crl-global.com&nbsp">sav=
ita.pundlik(~)crl-global.com&nbsp</a>; Thank you.</font></font></font><fo=
nt style=3D"font-family: Georgia,Default Serif,serif; font-weight: bold;" c=
olor=3D"#0000ff"><font color=3D"#999900"><br>Savita Pundlik</font></font><b=
r style=3D"font-family: Georgia,Default Serif,serif;"><span style=3D"font-f=
amily: Georgia,Default Serif,serif;"><font><font color=3D"#999900">Computat=
ional Materials </font></font></span><font color=3D"#999900">Research &=
Innovation Group</font><br style=3D"font-family: Georgia,Default Serif,ser=
if;"><span style=3D"font-family: Georgia,Default Serif,serif; font-weight: =
bold;"><font><font color=3D"#999900">Computational Research Laboratories Lt=
d.,</font></font></span><br style=3D"font-family: Georgia,Default Serif,ser=
if;"><span style=3D"font-style: italic; font-family: Georgia,Default Serif,=
serif;"><font><font color=3D"#999900">Taco House, Damle Path, Off Law Colle=
ge Road</font></font></span><br style=3D"font-style: italic; font-family: G=
eorgia,Default Serif,serif;"><span style=3D"font-style: italic; font-family=
: Georgia,Default Serif,serif;"><font><font color=3D"#999900">Pune - 411004=
, India.</font></font></span><br><br><br></div></font><br> <div><br></div><=
font color=3D"#990099">-----owner-chemistry+savita.pundlik=3D=3Dcrl-global.=
com(~)ccl.net wrote: -----<br><br></font><blockquote style=3D"padding-right: =
0px; padding-left: 5px; margin-left: 5px; border-left: 2px solid #000000; m=
argin-right: 0px;">To: "Pundlik, Savita Sunil " <a class=3D"moz-txt=
-link-rfc2396E" href=3D"mailto:savita.pundlik(~)crl-global.com"><savita.pu=
ndlik(~)crl-global.com></a><br>From: "pipek[a]gmx.net" <a class=3D"moz-txt=
-link-rfc2396E" href=3D"mailto:owner-chemistry(~)ccl.net"><owner-chemistry=
(~)ccl.net></a><br>Sent by: <a class=3D"moz-txt-link-abbreviated" href=3D"=
mailto:owner-chemistry+savita.pundlik=3D=3Dcrl-global.com(~)ccl.net">owner-ch=
emistry+savita.pundlik=3D=3Dcrl-global.com(~)ccl.net</a><br>Date: 03/16/2012 =
04:53PM<br>Subject: CCL:G: PBC calculations<br><br><font face=3D"Courier Ne=
w,Courier,monospace" size=3D"3"><br>Sent to CCL by: pipek/a\gmx.net<br>Hall=
o Dr. Chaban,<br><br>thanks for the reply. Up to now I use the Gaussian k p=
oint default. I dont have any experience with PBC calculations. The k mesh =
is the size of the unit cell and the number of k points the numbers of repe=
titions, right?<br><br>Does your question imply I should reduce the number =
of k points?<br><br>Thanks in advance,<br><br>Anja<br><br>-------- Original=
-Nachricht --------<br>> Datum: Wed, 14 Mar 2012 15:02:45 -0400<br>> =
Von: "Dr. Vitaly V. Chaban vvchaban =5F gmail.com" <owner-chemistry[-]cc=
l.net><br>> An: "Jatsch, Anja " <pipek[-]gmx.net><br>> Betre=
ff: CCL:G: PBC calculations<br><br>> <br>> Sent to CCL by: "Dr. Vital=
y V. Chaban" [vvchaban~~gmail.com]<br>> Do you use any k-mesh?<br>> <=
br>> <br>> Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept.<br>&=
gt; Univ. Rochester, Rochester, New York 14627-0216<br>> THE UNITED STAT=
ES OF AMERICA<br>> <br>> <br>> <br>> <br>> On Wed, Mar 14, 2=
012 at 5:06 AM, Anja Jatsch pipek..gmx.net<br>> <owner-chemistry-,-cc=
l.net> wrote:<br>> ><br>> > Sent to CCL by: "Anja Jats=
ch" [pipek:+:gmx.net]<br>> > Dear ccl users,<br>> ><br>> >=
; I am trying to set up a PBC calculation on a measured crystal structure<b=
r>> (organic), but I always end up with the same error in the MO guess:<=
br>> ><br>> > Dimensions of /B2/ exceeded in AtP2B2.<br>> &g=
t; Error termination via Lnk1e in c:\program files\G09W\l401.exe<br>> &g=
t;<br>> > I am using #p pbepbe/3-21g/auto and I really dont have a cl=
ue whats the<br>> problem. There are almost 200 atoms in the unit cell, =
maybe its to large?<br>> But Gaussian doesnt complain about the memory<b=
r>> ><br>> > Thanks a lot for any idears!<br>> ><br>> =
> Anja> <a href=3D"http://www.ccl.net/cgi-bin/ccl=
/send=5Fccl=5Fmessage">http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessage<=
/a>> <br>> <a href=3D"http://www.ccl.net/cgi-bin/c=
cl/send=5Fccl=5Fmessage">http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessag=
e</a>> <br>> <a href=3D"http://www.ccl.net/chemist=
ry/sub=5Funsub.shtml">http://www.ccl.net/chemistry/sub=5Funsub.shtml</a>>=
; <a href=3D"http://www.ccl.net/spammers.txt">http://ww=
w.ccl.net/spammers.txt</a>> <br>> <br><br>-- <br>NEU: FreePhone 3-fac=
h-Flat mit kostenlosem Smartphone!  =
; &nb=
sp;<br>Jetzt informieren: <a href=3D"http://mobile.1und1.de/?ac=3DOM.PW.PW0=
03K20328T7073a">http://mobile.1und1.de/?ac=3DOM.PW.PW003K20328T7073a</a><br=
><br><br><br>-=3D This is automatically added to each message by the mailin=
g 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 (~) sign. You=
can also<br<br><br>E=
-mail to subscribers: <a class=3D"moz-txt-link-abbreviated" href=3D"mailto:=
CHEMISTRY(~)ccl.net">CHEMISTRY(~)ccl.net</a> or use:<br> &nb=
sp;<a href=3D"http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessage">http://w=
ww.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessage</a><br><br>E-mail to administra=
tors: <a class=3D"moz-txt-link-abbreviated" href=3D"mailto:CHEMISTRY-REQUES=
T(~)ccl.net">CHEMISTRY-REQUEST(~)ccl.net</a> or use<br> &nbs=
p;<a href=3D"http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessage">http://ww=
w.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessage</a><br><br>Subscribe/Unsubscribe=
: <br> <a href=3D"http://www.ccl.net/chemistry/sub=
=5Funsub.shtml">http://www.ccl.net/chemistry/sub=5Funsub.shtml</a><br><br>B=
efore posting, check wait time at: <a href=3D"http://www.ccl.net">http://ww=
w.ccl.net</a><br><br>Job: <a href=3D"http://www.ccl.net/jobs">http://www.cc=
l.net/jobs</a> <br>Conferences: <a href=3D"http://server.ccl.net/chemi=
stry/announcements/conferences/">http://server.ccl.net/chemistry/announceme=
nts/conferences/</a><br><br>Search Messages: <a href=3D"http://www.ccl.net/=
chemistry/searchccl/index.shtml">http://www.ccl.net/chemistry/searchccl/ind=
ex.shtml</a><br><br<=
br> <a href=3D"http://www.ccl.net/spammers.txt">ht=
tp://www.ccl.net/spammers.txt</a><br><br>RTFI: <a href=3D"http://www.ccl.ne=
t/chemistry/aboutccl/instructions/">http://www.ccl.net/chemistry/aboutccl/i=
nstructions/</a><br><br><br></font>=0D</blockquote><br></div></font>=0D<br/=
>=
From owner-chemistry@ccl.net Mon Mar 19 10:03:00 2012
From: "Toomas Tamm tt-ccl2||yki.ttu.ee" <owner-chemistry_+_server.ccl.net>
To: CCL
Subject: CCL: Sort of an off topic question
Message-Id: <-46525-120319043801-4532-5ibjg9gtDfZ9Gn83bH+STQ_+_server.ccl.net>
X-Original-From: Toomas Tamm <tt-ccl2=yki.ttu.ee>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain
Date: Mon, 19 Mar 2012 10:37:52 +0200
Mime-Version: 1.0
Sent to CCL by: Toomas Tamm [tt-ccl2|*|yki.ttu.ee]
On Sat, 2012-03-17 at 12:09 -0400, John McKelvey jmmckel++gmail.com
wrote:
> I've been helping an undergrad student here start doing DFT work on
> large organometallic complexes, and he has gone over to an overclocked
> Intel 2500K at about 30% faster than stock and also an SSD.. Overall
> speed has a serious effect of the psychological factors about starting
> and staying with a cpu intensive project. In this case the student is
> a gamer and is up to date on a lot of hardware issues..
I have an alternative point of view on the issue. Having taught
computational chemistry for years, I try to give the students
appreciation of the fact that not all problems can be solved by
computers in less time than one can blink. The young generation has
little comprehension of the use of computers for the purpose they were
originally invented: computation. If the student wants to continue in
the field, (s)he will sooner or later outgrow the capabilities of the
desktop machine (overclocked or not) and will need to move on to
clusters and maybe supercomputers. Also, being able to patiently wait
for the computer (or cluster) to do its job is an important
characteristic of anyone planning a career in this field of science.
Best,
--
Toomas Tamm e-mail: tt-ccl2 (at) kky . ttu . ee
Chair of Inorganic Chemistry voice: INT+372-620-2810
Tallinn University of Technology fax: INT+372-620-2828
Ehitajate tee 5, EE-19086 Tallinn, Estonia http://www.kk.ttu.ee/toomas/
From owner-chemistry@ccl.net Mon Mar 19 18:01:00 2012
From: "David Gallagher gallagher.da-,-gmail.com" <owner-chemistry]|[server.ccl.net>
To: CCL
Subject: CCL: Vintage Mac CAChe WorkSystem c1994 - help needed
Message-Id: <-46526-120319145849-5289-Ii6yPb8gxhIyaz0VVN9jCA]|[server.ccl.net>
X-Original-From: David Gallagher <gallagher.da]-[gmail.com>
Content-Type: multipart/alternative;
boundary="------------050108030405060408030803"
Date: Mon, 19 Mar 2012 11:58:33 -0700
MIME-Version: 1.0
Sent to CCL by: David Gallagher [gallagher.da-#-gmail.com]
This is a multi-part message in MIME format.
--------------050108030405060408030803
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Content-Transfer-Encoding: 7bit
Hi CCLers,
We have a vintage CAChe WorkSystem based on a Macintosh PowerPC 7100/66
complete with the original 3D stereo monitor and 3D trackball that is
being installed in the Tektronix Museum in Portland, Oregon
(www.VintageTek.org). Tektronix Inc. was the original developer of CAChe.
However, the software needs to be reinstalled, and we can't seem to find
a set of installation floppy disks for CAChe version 3.8 (or
thereabouts) for the PowerPC.
So, would anyone happen to have an old set of installation floppy disks
(3.8 or thereabouts)that they would be willing to loan or donate, or
even an old PowerPC with NuBus slots and the SW already installed?
Thank you,
David Gallagher
--------------050108030405060408030803
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: 7bit
<html>
<head>
<meta http-equiv="content-type" content="text/html; charset=ISO-8859-1">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<font face="Arial">Hi CCLers,<br>
<br>
We have a vintage CAChe WorkSystem based on a Macintosh PowerPC
7100/66 complete with the original 3D stereo monitor and 3D
trackball that is being installed in the Tektronix Museum in
Portland, Oregon (<a class="moz-txt-link-abbreviated" href="http://www.VintageTek.org">www.VintageTek.org</a>). Tektronix Inc. was the
original developer of CAChe.<br>
<br>
However, the software needs to be reinstalled, and we can't seem
to find a set of installation floppy disks for CAChe version 3.8
(or thereabouts) </font><font face="Arial"> for the PowerPC</font><font
face="Arial">. <br>
<br>
So, would anyone happen to have an old set of installation floppy
disks (</font><font face="Arial">3.8 or thereabouts)</font><font
face="Arial"> that they would be willing to loan or donate, or
even an old PowerPC with NuBus slots and the SW already installed?<br>
<br>
Thank you,<br>
David Gallagher<br>
<br>
</font>
</body>
</html>
--------------050108030405060408030803--
From owner-chemistry@ccl.net Mon Mar 19 18:36:00 2012
From: "David Gallagher gallagher.da _ gmail.com" <owner-chemistry]![server.ccl.net>
To: CCL
Subject: CCL: Vintage Mac CAChe WorkSystem c1994 - help needed
Message-Id: <-46527-120319165618-25141-tTBiu8+PbhqMtVLQJtnA+g]![server.ccl.net>
X-Original-From: "David Gallagher" <gallagher.da#,#gmail.com>
Date: Mon, 19 Mar 2012 16:56:17 -0400
Sent to CCL by: "David Gallagher" [gallagher.da:+:gmail.com]
Hi CCLers,
We have a vintage CAChe WorkSystem based on a Macintosh PowerPC 7100/66 complete with the original 3D stereo monitor and 3D trackball that is being installed in the Tektronix Museum in Portland, Oregon (www.VintageTek.org). Tektronix Inc. was the original developer of CAChe.
However, the software needs to be reinstalled, and we can't seem to find a set of installation floppy disks for CAChe version 3.8 (or thereabouts) for the PowerPC.
So, would anyone happen to have an old set of installation floppy disks (3.8 or thereabouts) that they would be willing to loan or donate, or even an old PowerPC with NuBus slots and the SW already installed?
Thank you,
David Gallagher