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Message-ID: <a00c798a0705161409g68283e7bh45a3a41d73716a7d@mail.gmail.com>
Date: Wed, 16 May 2007 16:09:33 -0500
From: "Alvaro Vazquez" <vama@xanum.uam.mx>
To: "Francesco Pietra" <chiendarret@yahoo.com>
Subject: Re: [NWCHEM] restart frequency task
Cc: "users nwchem" <nwchem-users@emsl.pnl.gov>
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Francesco,

The keyword "reuse" must be into the "freq" module. To be sure,  put "reuse"
with  the hess file.

Good luck
Alvaro

On 5/16/07, Francesco Pietra <chiendarret@yahoo.com> wrote:
>
> Alvaro:
> Thanks, I had overlook that possibility on the manual.
>
> Is the input below correct? (i.e., removed the
> coordinates and added reuse)
>
>
> Start "runtime data base"
>
> echo
>
> Memory ...
>
> charge 0
>
>
> reuse
>
> basis "ao basis cartesian print
> .........
> END
>
> dft
> mult 1
> XC ...
> mulliken
> end
>
> task dft energy
> task dft frequency
>
>
> Of course I mean if the position of "reuse" is correct
> when launching from the same directory where all files
> for the interrupted procedure are found.
>
> Thanks
> francesco
>
>
> --- Alvaro Vazquez <vama@xanum.uam.mx> wrote:
>
> > Try to restart using the last written hessian matrix
> > file.
> >
> >
> http://www.emsl.pnl.gov/docs/nwchem/doc/user/node27.html
> >
> > Alvaro
> >
> >
> > On 5/16/07, Francesco Pietra <chiendarret@yahoo.com>
> > wrote:
> > >
> > > Is it possible to restart a procedure:
> > >
> > > charge 0
> > >
> > > geometry autosum units angstrom
> > > .................
> > > basis ...
> > > END
> > > dft
> > > mult 1
> > > XC ...
> > > mulliken
> > > end
> > >
> > > task dft energy
> > > task dft freq
> > >
> > >
> > >
> > > It has completed the energy task and it is at atom
> > 7
> > > out of 54 atoms.
> > >
> > > Thanks
> > > francesco pietra
> > >
> > >
> > >
> > >
> > >
> >
>
> ____________________________________________________________________________________
> > > We won't tell. Get more on shows you hate to love
> > > (and love to hate): Yahoo! TV's Guilty Pleasures
> > list.
> > > http://tv.yahoo.com/collections/265
> > >
> >
>
>
>
>
>
> ____________________________________________________________________________________
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Francesco,<br><br>The keyword &quot;reuse&quot; must be into the &quot;freq&quot; module. To be sure,&nbsp; put &quot;reuse&quot; with&nbsp; the hess file. <br><br>Good luck<br>Alvaro<br><br><div><span class="gmail_quote">On 5/16/07, 
<b class="gmail_sendername">Francesco Pietra</b> &lt;<a href="mailto:chiendarret@yahoo.com">chiendarret@yahoo.com</a>&gt; wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Alvaro:<br>Thanks, I had overlook that possibility on the manual.<br><br>Is the input below correct? (i.e., removed the<br>coordinates and added reuse)<br><br><br>Start &quot;runtime data base&quot;<br><br>echo<br><br>Memory ...
<br><br>charge 0<br><br><br>reuse<br><br>basis &quot;ao basis cartesian print<br>.........<br>END<br><br>dft<br> mult 1<br> XC ...<br> mulliken<br>end<br><br>task dft energy<br>task dft frequency<br><br><br>Of course I mean if the position of &quot;reuse&quot; is correct
<br>when launching from the same directory where all files<br>for the interrupted procedure are found.<br><br>Thanks<br>francesco<br><br><br>--- Alvaro Vazquez &lt;<a href="mailto:vama@xanum.uam.mx">vama@xanum.uam.mx</a>&gt; wrote:
<br><br>&gt; Try to restart using the last written hessian matrix<br>&gt; file.<br>&gt;<br>&gt;<br><a href="http://www.emsl.pnl.gov/docs/nwchem/doc/user/node27.html">http://www.emsl.pnl.gov/docs/nwchem/doc/user/node27.html
</a><br>&gt;<br>&gt; Alvaro<br>&gt;<br>&gt;<br>&gt; On 5/16/07, Francesco Pietra &lt;<a href="mailto:chiendarret@yahoo.com">chiendarret@yahoo.com</a>&gt;<br>&gt; wrote:<br>&gt; &gt;<br>&gt; &gt; Is it possible to restart a procedure:
<br>&gt; &gt;<br>&gt; &gt; charge 0<br>&gt; &gt;<br>&gt; &gt; geometry autosum units angstrom<br>&gt; &gt; .................<br>&gt; &gt; basis ...<br>&gt; &gt; END<br>&gt; &gt; dft<br>&gt; &gt; mult 1<br>&gt; &gt; XC ...
<br>&gt; &gt; mulliken<br>&gt; &gt; end<br>&gt; &gt;<br>&gt; &gt; task dft energy<br>&gt; &gt; task dft freq<br>&gt; &gt;<br>&gt; &gt;<br>&gt; &gt;<br>&gt; &gt; It has completed the energy task and it is at atom<br>&gt; 7
<br>&gt; &gt; out of 54 atoms.<br>&gt; &gt;<br>&gt; &gt; Thanks<br>&gt; &gt; francesco pietra<br>&gt; &gt;<br>&gt; &gt;<br>&gt; &gt;<br>&gt; &gt;<br>&gt; &gt;<br>&gt;<br>____________________________________________________________________________________
<br>&gt; &gt; We won&#39;t tell. Get more on shows you hate to love<br>&gt; &gt; (and love to hate): Yahoo! TV&#39;s Guilty Pleasures<br>&gt; list.<br>&gt; &gt; <a href="http://tv.yahoo.com/collections/265">http://tv.yahoo.com/collections/265
</a><br>&gt; &gt;<br>&gt;<br><br><br><br><br>____________________________________________________________________________________<br>Never miss an email again!<br>Yahoo! Toolbar alerts you the instant new Mail arrives.<br>
<a href="http://tools.search.yahoo.com/toolbar/features/mail/">http://tools.search.yahoo.com/toolbar/features/mail/</a><br></blockquote></div><br>

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