CCL:G: single point mp2 electron density request in Gaussian 03
- From: "Close, David M."
<CLOSED-.-mail.etsu.edu>
- Subject: CCL:G: single point mp2 electron density request in
Gaussian 03
- Date: Mon, 9 Jul 2012 21:17:15 +0000
I had trouble with this feature last year. Part of the problem is that
Gaussian and GaussView use different keyword for this task. For the Gaussian
calculation I would use Density=MP2. I was interested in spin densities, so in
Gaussview I had to specify spin=MP2 in the cubegen file.
Regards, Dave Close.
> From: owner-chemistry+closed==etsu.edu . ccl.net [mailto:owner-chemistry+closed==etsu.edu . ccl.net] On Behalf Of Godwin
Amo-Kwao amokwao*|*gmail.com
Sent: Monday, July 09, 2012 11:55 AM
To: Close, David M.
Subject: CCL:G: single point mp2 electron density request in Gaussian 03
Thank you for the response to my question input on getting the mp2 electron
densities from a single point calculation. I tried the density=current but it
did not work as I wanted.
For our research I need to generate a cube file for the electron densities >
from a calculation. This I am able to do easily for an optimization calculation
from the check point file. However there are instances where I need to change
the position of an atom in a molecule and perform a single point mp2 calculation
on the system. This is when I run into problems.
This is the command I use to get the electron density cube file
amokwao/grid> cubegen 0 density=mp2 coinf.fchk coinf.cube -1
-2 0.0 0.0 -2 .6459
1 0.00052918 0.0 0.0
1 0.0 0.00052918 0.0
10000 0.0 0.0 0.00052918
And this is the error generated.
Could not find Total MP2 Density on formatted checkpoint file.
Error termination via Lnk1e at +Fri Jul 6 +10:11:29 2012.
Segmentation fault
This is my original input file
# sp mp2/6-311++G** geom=allcheck density=current pop=full IOp( +6/8=3)
I also tried what you suggested;
%chk=coinf.chk
# geom=allcheck mp2/6-311++G**
Any further suggestions will be appreciated. Thank you.
Godwin Amo-Kwao
Center of Advanced Research Computing
University of New Mexico
"It is not the critic who counts; not the man who points out how the strong
man stumbles, or where the doer of deeds could have done them better. The credit
belongs to the man who is actually in the arena, whose face is marred by dust
and sweat and blood; who strives valiantly; who errs, who comes short again and
again, because there is no effort without error and shortcoming; but who does
actually strive to do the deeds; who knows great enthusiasms, the great
devotions; who spends himself in a worthy cause; who at the best knows in the
end the triumph of high achievement, and who at the worst, if he fails, at least
fails while daring greatly, so that his place shall never be with those cold and
timid souls who neither know victory nor defeat." -Theodore Roosevelt
On Thu, Jul 5, 2012 at 3:04 PM, cina foroutan canyslopus|yahoo.co.uk<http://yahoo.co.uk> <owner-chemistry ~ ccl.net<mailto:owner-chemistry%20~%20ccl.net>> wrote:
Hi,
If you want to generate electron density of post-HF methods you must include
density=current keyword too.
Good luck,
Cina
===========================================================
Cina Foroutan-Nejad, Ph.D.
http://independent.academia.edu/CinaForoutanNejad
________________________________
> From: Godwin Amo-Kwao amokwao * unm.edu<http://unm.edu>; <owner-chemistry*ccl.net<http://ccl.net>>;
To: "Foroutan-Nejad, Cina " <canyslopus*yahoo.co.uk<http://yahoo.co.uk>>;
Sent: Thursday, 5 July 2012, 20:04
Subject: CCL:G: single point mp2 electron density request in Gaussian 03
Sent to CCL by: "Godwin Amo-Kwao" [amokwao(!)unm.edu<http://unm.edu>;]
Hi,
I am trying to generate the electron density cube file from a single point
energy calculation using mp2 level of theory in Gaussian 03.
However when I try to import the checkpoint file to generate the mp2 cube file
it appears to re-optimize the geometry at the HF level and I get this error
"Could not find Total MP2 Density on formatted checkpoint file.
Error termination via Lnk1e at Thu Jul 5 09:52:59 2012.
Segmentation fault"
Is there a keyword I can use in the route section to ask Gaussian to print out
the electron density when performing a SINGLE POINT calculation.
To clarify when I use the opt keyword I get the electron density in the
checkpoint file but I need it for a single point calculation.
Thank you.
-= This is automatically added to each message by the mailing script =-=E-mail
to subscribers: CHEMISTRY*ccl.net<mailto:CHEMISTRY*ccl.net> or use:E-mail to administrators:
CHEMISTRY-REQUEST*ccl.net<mailto:CHEMISTRY-REQUEST*ccl.net> or usehttp://www.ccl.net/chemistry/sub_unsub.shtml<http-:-//www.ccl.net/<br--_000_1F341F08F02C5D4B85F99C578AC133990A816FDFetsumd1etsuedu_
Content-Type: text/html; charset="us-ascii"
Content-Transfer-Encoding: quoted-printable
<html xmlns:v="urn:schemas-microsoft-com:vml"
xmlns:o="urn:schemas-microsoft-com:office:office"
xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml";
xmlns="http://www.w3.org/TR/REC-html40";>
<head>
<meta http-equiv="Content-Type" content="text/html;
charset=us-ascii">
<meta name="Generator" content="Microsoft Word 14 (filtered
medium)">
<!--[if !mso]><style>v\:* {behavior:url(#default#VML);}
o\:* {behavior:url(#default#VML);}
w\:* {behavior:url(#default#VML);}
.shape {behavior:url(#default#VML);}
</style><![endif]--><style><!--
/* Font Definitions */
. font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
. font-face
{font-family:Tahoma;
panose-1:2 11 6 4 3 5 4 4 2 4;}
. font-face
{font-family:Verdana;
panose-1:2 11 6 4 3 5 4 4 2 4;}
. font-face
{font-family:"Bookman Old Style";
panose-1:2 5 6 4 5 5 5 2 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0in;
margin-bottom:.0001pt;
font-size:12.0pt;
font-family:"Times New Roman","serif";}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
{mso-style-priority:99;
color:purple;
text-decoration:underline;}
p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
{mso-style-priority:99;
mso-style-link:"Balloon Text Char";
margin:0in;
margin-bottom:.0001pt;
font-size:8.0pt;
font-family:"Tahoma","sans-serif";}
span.boomerang-end-time
{mso-style-name:boomerang-end-time;}
span.b4c-event
{mso-style-name:b4c-event;}
span.b4c-add-event
{mso-style-name:b4c-add-event;}
span.boomerang-meeting-text
{mso-style-name:boomerang-meeting-text;}
span.BalloonTextChar
{mso-style-name:"Balloon Text Char";
mso-style-priority:99;
mso-style-link:"Balloon Text";
font-family:"Tahoma","sans-serif";}
span.EmailStyle23
{mso-style-type:personal-reply;
font-family:"Calibri","sans-serif";
color:#1F497D;}
.MsoChpDefault
{mso-style-type:export-only;
font-family:"Calibri","sans-serif";}
. page WordSection1
{size:8.5in 11.0in;
margin:1.0in 1.0in 1.0in 1.0in;}
div.WordSection1
{page:WordSection1;}
--></style><!--[if gte mso 9]><xml>
<o:shapedefaults v:ext="edit" spidmax="1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
<o:shapelayout v:ext="edit">
<o:idmap v:ext="edit" data="1" />
</o:shapelayout></xml><![endif]-->
</head>
<body lang="EN-US" link="blue"
vlink="purple">
<div class="WordSection1">
<p class="MsoNormal"><span
style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">I
had trouble with this feature last year. Part of the problem is that
Gaussian and GaussView use different keyword for this task. For the
Gaussian calculation
I would use Density=MP2. I was interested in spin densities, so in
Gaussview I had to specify spin=MP2 in the cubegen
file.<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Regards,
Dave Close.<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span
style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span
style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">
owner-chemistry+closed==etsu.edu . ccl.net [mailto:owner-chemistry+closed==etsu.edu . ccl.net]
<b>On Behalf Of </b>Godwin Amo-Kwao amokwao*|*gmail.com<br>
<b>Sent:</b> Monday, July 09, 2012 11:55 AM<br>
<b>To:</b> Close, David M.<br>
<b>Subject:</b> CCL:G: single point mp2 electron density request in
Gaussian 03<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span
style="font-size:10.0pt;font-family:"Verdana","sans-serif";color:#222222;background:white">Thank
you for the response to my question input on getting the mp2 electron densities
from a single point calculation. I tried the density=current
but it did not work as I
wanted. </span><o:p></o:p></p>
<div>
<p class="MsoNormal" style="background:white"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#222222"><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal" style="background:white"><span
style="font-size:10.0pt;font-family:"Verdana","sans-serif";color:#222222">For
our research I need to generate a cube file for
the electron densities from a calculation. This I am able to
do easily for an optimization
calculation from the check point file. However there are instances where I need
to change the position of an atom in
a molecule and perform a single point mp2
calculation on the system. This is when I run into
problems.</span><span
style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#222222"><o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal" style="background:white"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#222222"><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal" style="background:white"><span
style="font-size:10.0pt;font-family:"Verdana","sans-serif";color:#222222">This
is the command I use to get the electron density cube file</span><span
style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#222222"><o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal" style="background:white"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#222222"><o:p> </o:p></span></p>
</div>
<blockquote style="border:none;border-left:solid #CCCCCC
1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-right:0in">
<blockquote style="border:none;border-left:solid #CCCCCC
1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-right:0in">
<p class="MsoNormal" style="background:white"><span
style="font-size:10.0pt;font-family:"Verdana","sans-serif";color:#222222">amokwao/grid>
cubegen 0 density=mp2 coinf.fchk coinf.cube <span
class="boomerang-end-time">-1</span><o:p></o:p></span></p>
</blockquote>
<blockquote style="border:none;border-left:solid #CCCCCC
1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-right:0in">
<p class="MsoNormal" style="background:white"><span
style="font-size:10.0pt;font-family:"Verdana","sans-serif";color:#222222"> <span
class="boomerang-end-time">-2</span>
0.0
0.0
<span
class="boomerang-end-time">-2</span> .6459<o:p></o:p></span></p>
</blockquote>
<blockquote style="border:none;border-left:solid #CCCCCC
1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-right:0in">
<p class="MsoNormal" style="background:white"><span
style="font-size:10.0pt;font-family:"Verdana","sans-serif";color:#222222">
1 0.00052918
0.0
0.0<o:p></o:p></span></p>
</blockquote>
<blockquote style="border:none;border-left:solid #CCCCCC
1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-right:0in">
<p class="MsoNormal" style="background:white"><span
style="font-size:10.0pt;font-family:"Verdana","sans-serif";color:#222222">
1 0.0
0.00052918
0.0<o:p></o:p></span></p>
</blockquote>
<blockquote style="border:none;border-left:solid #CCCCCC
1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-right:0in">
<p class="MsoNormal" style="background:white"><span
style="font-size:10.0pt;font-family:"Verdana","sans-serif";color:#222222">
10000 0.0
0.0
0.00052918<o:p></o:p></span></p>
</blockquote>
</blockquote>
<div>
<p class="MsoNormal" style="background:white"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#222222"><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal" style="background:white"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#222222">And
this is the error generated.<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal" style="background:white"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#222222"> <o:p></o:p></span></p>
</div>
<blockquote style="border:none;border-left:solid #CCCCCC
1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-right:0in">
<div>
<blockquote style="border:none;border-left:solid #CCCCCC
1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-right:0in">
<p class="MsoNormal" style="background:white"><span
style="font-size:10.0pt;font-family:"Verdana","sans-serif";color:#500050"> Could
not find Total MP2 Density on formatted checkpoint
file.<o:p></o:p></span></p>
</blockquote>
</div>
<blockquote style="border:none;border-left:solid #CCCCCC
1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-right:0in">
<p class="MsoNormal" style="background:white"><span
style="font-size:10.0pt;font-family:"Verdana","sans-serif";color:#222222"> Error
termination via Lnk1e at </span><span
class="b4c-add-event"><span
style="font-size:11.5pt;font-family:"Verdana","sans-serif";color:#222222">+</span></span><span
class="boomerang-meeting-text"><span
style="font-size:10.0pt;font-family:"Verdana","sans-serif";color:green">Fri
Jul 6</span></span><span
style="font-size:10.0pt;font-family:"Verdana","sans-serif";color:#222222"> </span><span
class="b4c-add-event"><span
style="font-size:11.5pt;font-family:"Verdana","sans-serif";color:#222222">+</span></span><span
class="boomerang-meeting-text"><span
style="font-size:10.0pt;font-family:"Verdana","sans-serif";color:green">10:11</span></span><span
style="font-size:10.0pt;font-family:"Verdana","sans-serif";color:#222222">:29
2012.<o:p></o:p></span></p>
</blockquote>
<blockquote style="border:none;border-left:solid #CCCCCC
1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-right:0in">
<p class="MsoNormal" style="background:white"><span
style="font-size:10.0pt;font-family:"Verdana","sans-serif";color:#222222">Segmentation
fault<o:p></o:p></span></p>
</blockquote>
<div>
<p class="MsoNormal" style="background:white"><span
style="font-size:10.0pt;font-family:"Verdana","sans-serif";color:#222222"><o:p> </o:p></span></p>
</div>
</blockquote>
<div>
<p class="MsoNormal" style="background:white"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#222222"><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal" style="background:white"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#222222"><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal" style="background:white"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#222222">This
is my original input file<o:p></o:p></span></p>
</div>
<blockquote style="border:none;border-left:solid #CCCCCC
1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-right:0in">
<p class="MsoNormal" style="background:white"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#222222">#
sp mp2/6-311++G** geom=allcheck density=current pop=full
IOp(</span><span class="b4c-add-event"><span
style="font-size:11.5pt;font-family:"Arial","sans-serif";color:#222222"> +</span></span><span
class="boomerang-meeting-text"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif";color:green">6/8</span></span><span
style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#222222">=3)<o:p></o:p></span></p>
</blockquote>
<div>
<p class="MsoNormal" style="background:white"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#222222"><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal" style="background:white"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#222222">I
also tried what you
suggested; <o:p></o:p></span></p>
</div>
<div>
<blockquote style="border:none;border-left:solid #CCCCCC
1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-right:0in">
<p class="MsoNormal" style="background:white"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#222222">%chk=coinf.chk<br>
# geom=allcheck
mp2/6-311++G**<o:p></o:p></span></p>
</blockquote>
</div>
<div>
<p class="MsoNormal" style="background:white"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#222222"><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal" style="background:white"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#222222">Any
further suggestions will be appreciated. Thank
you.<o:p></o:p></span></p>
</div>
<div>
<blockquote style="border:none;border-left:solid #CCCCCC
1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-right:0in">
<p class="MsoNormal" style="background:white"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#222222"><o:p> </o:p></span></p>
</blockquote>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<blockquote style="border:none;border-left:solid #CCCCCC
1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-right:0in">
<p class="MsoNormal">Godwin Amo-Kwao<br>
Center of Advanced Research Computing<br>
University of New Mexico<o:p></o:p></p>
</blockquote>
<blockquote style="border:none;border-left:solid #CCCCCC
1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-right:0in">
<p class="MsoNormal"> <o:p></o:p></p>
</blockquote>
<div>
<blockquote style="border:none;border-left:solid #CCCCCC
1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-right:0in">
<p class="MsoNormal"><span
style="font-size:7.5pt">"It is not the critic who counts;
not the man who points out how the strong man stumbles, or where the doer of
deeds could have done them better. The credit belongs to the man who is actually
in the arena,
whose face is marred by dust and sweat and blood; who strives valiantly; who
errs, who comes short again and again, because there is no effort without error
and shortcoming; but who does actually strive to do the deeds; who knows great
enthusiasms, the great
devotions; who spends himself in a worthy cause; who at the best knows in the
end the triumph of high achievement, and who at the worst, if he fails, at least
fails while daring greatly, so that his place shall never be with those cold and
timid souls who
neither know victory nor defeat." -Theodore
Roosevelt</span><o:p></o:p></p>
</blockquote>
</div>
<p class="MsoNormal"
style="margin-bottom:12.0pt"><br>
<br>
<o:p></o:p></p>
<div>
<p class="MsoNormal">On Thu, Jul 5, 2012 at 3:04 PM, cina
foroutan canyslopus|<a href="http://yahoo.co.uk";>yahoo.co.uk</a> <<a
href="mailto:owner-chemistry%20~%20ccl.net";
target="_blank">owner-chemistry ~ ccl.net</a>>
wrote:<o:p></o:p></p>
<div>
<div>
<div>
<p class="MsoNormal"><span
style="font-family:"Bookman Old
Style","serif"">Hi,<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span
style="font-family:"Bookman Old
Style","serif""><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span
style="font-family:"Bookman Old
Style","serif"">If you want to generate
electron density of post-HF methods you must include density=current keyword
too.<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span
style="font-family:"Bookman Old
Style","serif""><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span
style="font-family:"Bookman Old
Style","serif"">Good
luck,<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span
style="font-family:"Bookman Old
Style","serif"">Cina<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span
style="font-family:"Bookman Old
Style","serif"">===========================================================<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span
style="font-family:"Bookman Old
Style","serif"">Cina Foroutan-Nejad,
Ph.D.<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span
style="font-family:"Bookman Old
Style","serif""><a href="http://independent.academia.edu/CinaForoutanNejad";
target="_blank">http://independent.academia.edu/CinaForoutanNejad</a><o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span
style="font-family:"Bookman Old
Style","serif""><o:p> </o:p></span></p>
</div>
<div>
<div>
<div>
<div class="MsoNormal" align="center"
style="text-align:center"><span
style="font-family:"Arial","sans-serif"">
<hr size="1" width="100%" align="center">
</span></div>
<p class="MsoNormal"><b><span
style="font-family:"Arial","sans-serif"">From:</span></b><span
style="font-family:"Arial","sans-serif"">
Godwin Amo-Kwao amokwao *
<a href="http://unm.edu"; target="_blank">unm.edu</a>
<owner-chemistry*<a href="http://ccl.net";
target="_blank">ccl.net</a>><br>
<b>To:</b> "Foroutan-Nejad, Cina "
<canyslopus*<a href="http://yahoo.co.uk";
target="_blank">yahoo.co.uk</a>>
<br>
<b>Sent:</b> Thursday, 5 July 2012, 20:04<br>
<b>Subject:</b> CCL:G: single point mp2 electron density request in
Gaussian 03</span><o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"
style="margin-bottom:12.0pt"><br>
<br>
Sent to CCL by: "Godwin Amo-Kwao" [amokwao(!)<a
href="http://unm.edu";
target="_blank">unm.edu</a>]<br>
Hi,<br>
I am trying to generate the electron density cube file from a single point
<br>
energy calculation using mp2 level of theory in Gaussian 03.<br>
<br>
However when I try to import the checkpoint file to generate the mp2 cube file
<br>
it appears to re-optimize the geometry at the HF level and I get this
error<br>
"Could not find Total MP2 Density on formatted checkpoint
file.<br>
Error termination via Lnk1e at Thu Jul 5 09:52:59 2012.<br>
Segmentation fault"<br>
<br>
Is there a keyword I can use in the route section to ask Gaussian to print out
<br>
the electron density when performing a SINGLE POINT calculation. <br>
<br>
To clarify when I use the opt keyword I get the electron density in the
<br>
checkpoint file but I need it for a single point calculation. <br>
<br>
Thank you.<br>
<br>
<br>
<o:p></o:p></p>
</div>
<p class="MsoNormal">-= This is automatically added to each
message by the mailing script =-look up the X-Original-From: line in the mail
header.<br>
<br>
E-mail to subscribers: <a href="mailto:CHEMISTRY*ccl.net";
target="_blank">CHEMISTRY*ccl.net</a> or use:<br>
<a href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message";
target="_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a><br>
<br>
E-mail to administrators: <a href="mailto:CHEMISTRY-REQUEST*ccl.net"; target="_blank">
CHEMISTRY-REQUEST*ccl.net</a> or use<br>
<a href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message";
target="_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a><o:p></o:p></p>
<div>
<p class="MsoNormal"
style="margin-bottom:12.0pt"><br>
<a href="http://www.ccl.net/chemistry/sub_unsub.shtml";>http://www.ccl.net/chemistry/sub_unsub.shtml</a><br>
<br>
Before posting, check wait time at: <a href="http://www.ccl.net/";
target="_blank">
http://www.ccl.net</a><br>
<br>
Job: <a href="http://www.ccl.net/jobs";
target="_blank">http://www.ccl.net/jobs</a>
<br>
Conferences: <a href="http://server.ccl.net/chemistry/announcements/conferences/";
target="_blank">
http://server.ccl.net/chemistry/announcements/conferences/</a><br>
<br>
Search Messages: <a href="http://www.ccl.net/chemistry/searchccl/index.shtml";
target="_blank">
http://www.ccl.net/chemistry/searchccl/index.shtml</a><br>
<br<br>
<a href="http://www.ccl.net/spammers.txt"; target="_blank">http://www.ccl.net/spammers.txt</a><br>
<br>
RTFI: <a href="http://www.ccl.net/chemistry/aboutccl/instructions/";
target="_blank">
http://www.ccl.net/chemistry/aboutccl/instructions/</a><br>
<br>
<br>
<br>
<o:p></o:p></p>
</div>
</div>
</div>
</div>
</div>
</div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
</body>
</html>