From owner-chemistry %-% at %-% ccl.net Tue Aug 24 11:44:00 2010
From: "Eric Isaacs ebisaacs]![gmail.com" <owner-chemistry(0)server.ccl.net>
To: CCL
Subject: CCL: measure the reliability of our used method
Message-Id: <-42605-100824105804-29870-k06cVCtpm+0C5uOdaYb2Ng(0)server.ccl.net>
X-Original-From: Eric Isaacs <ebisaacs**gmail.com>
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Date: Tue, 24 Aug 2010 07:57:56 -0700
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Sent to CCL by: Eric Isaacs [ebisaacs.::.gmail.com]
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One might desire to obtain the total energy at a level of theory that is to=
o
computationally expensive for a geometry optimization (which can consist of
many single point calculations).

Eric

On Tue, Aug 24, 2010 at 2:51 AM, may abdelghani may01dz a yahoo.fr <
owner-chemistry::ccl.net> wrote:

> Hello,
>
> I do not understand why some people doing a geometry optimization with a
> method and basis sets and then doing a single point calculation with othe=
r
> methods and basis=85. Or why we optimized our structure at all ???  In Or=
derto measurethe reliability of our used method???
>
>
> may abdelghani
> *Laboratoire de chimie des mat=E9riaux et des vivants: Activit=E9, R=E9ac=
tivit=E9*
>
>

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One might desire to obtain the total energy at a level of theory that is to=
o computationally expensive for a geometry optimization (which can consist =
of many single point calculations).<div><br></div><div>Eric<br><br><div cla=
ss=3D"gmail_quote">
On Tue, Aug 24, 2010 at 2:51 AM, may abdelghani may01dz a <a href=3D"http:/=
/yahoo.fr">yahoo.fr</a> <span dir=3D"ltr">&lt;<a href=3D"mailto:owner-chemi=
stry::ccl.net">owner-chemistry::ccl.net</a>&gt;</span> wrote:<br><blockquote =
class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1px #ccc solid=
;padding-left:1ex;">
<table cellspacing=3D"0" cellpadding=3D"0" border=3D"0"><tbody><tr><td vali=
gn=3D"top" style=3D"font:inherit">



<p class=3D"MsoNormal" dir=3D"ltr" style=3D"text-align:left;direction:ltr">=
<span><span style=3D"background:white none repeat scroll 0% 0%">Hello, <br>=
</span></span></p><p class=3D"MsoNormal" dir=3D"ltr" style=3D"text-align:le=
ft;direction:ltr">
<span><span style=3D"background:white none repeat scroll 0% 0%">I do not un=
derstand
why some people doing a geometry optimization with a method and basis sets =
and
then doing a single point calculation with other methods and basis=85. Or w=
hy we optimized
our structure at all ???</span></span><span>=A0 In Order</span><span> to me=
asure</span><span></span>
the reliability of our used method???</p>

<br><br><div><span style=3D"font-style:italic;font-weight:bold"><span style=
=3D"font-family:garamond,times,serif">may abdelghani</span><span style=3D"w=
hite-space:pre-wrap"><span style=3D"font-family:garamond,times,serif">	</sp=
an></span></span></div>
<div><font size=3D"4"><strong><em><span style=3D"font-family:garamond,times=
,serif">Laboratoire de chimie des mat=E9riaux et des vivants: Activit=E9, R=
=E9activit=E9</span></em></strong></font></div></td></tr></tbody></table><b=
r>




      </blockquote></div><br></div>

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