From owner-nwchem-users@emsl.pnl.gov Wed May 16 14:09:39 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.8/8.13.8) with ESMTP id l4GL9cnG018989 for ; Wed, 16 May 2007 14:09:38 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l4GL9b3I018988 for nwchem-users-outgoing-0915; Wed, 16 May 2007 14:09:37 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: OK_Domains X-Ironport-SBRS: 4.1 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgAAAMgPS0ZA6aLmjWdsb2JhbACCeY0QAQEBAQcIBgcHGw X-IronPort-AV: i="4.14,544,1170662400"; d="scan'208"; a="20360917:sNHT21585438" DKIM-Signature: a=rsa-sha1; c=relaxed/relaxed; d=gmail.com; s=beta; h=domainkey-signature:received:received:message-id:date:from:sender:to:subject:cc:in-reply-to:mime-version:content-type:references:x-google-sender-auth; b=MVPv1XycSUm2zwee6q2Tt9znzv/eR9dUBFtaMVIICnNeexF9j6SLF5jJN2y1v3q6m0yBqQoiVboWl+QAQJNvC6phr5GHpkD0bz4NinhgviWJgQh5Xyw4zkjqG5qCSSN24WgVaj9wQaj5JQSmoIWQOPAa4+2n2q9tXxZ8rTVIQJc= DomainKey-Signature: a=rsa-sha1; c=nofws; d=gmail.com; s=beta; h=received:message-id:date:from:sender:to:subject:cc:in-reply-to:mime-version:content-type:references:x-google-sender-auth; b=aO0X3p1RkLp8tn7KRY/UjjyFEqNHMIhFLDxSVMaO36AH7uOtpFwPD+MAJshy378H8Jh4ZBzw93FpUlT7X5BkyM2wH4w9v4uA/5hef9Fp7nqa4GrEATNPkepHdJPlSUsbsdWFhKy9wvKxMIYwCJpTNZW9nDo1J4I3pkWCM1palNg= Message-ID: Date: Wed, 16 May 2007 16:09:33 -0500 From: "Alvaro Vazquez" To: "Francesco Pietra" Subject: Re: [NWCHEM] restart frequency task Cc: "users nwchem" In-Reply-To: <684887.98612.qm@web58901.mail.re1.yahoo.com> MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_Part_28128_25495644.1179349773105" References: <684887.98612.qm@web58901.mail.re1.yahoo.com> X-Google-Sender-Auth: 1ba7c61b086bee4d Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk ------=_Part_28128_25495644.1179349773105 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline 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 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 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 > > 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 > > > > > > > > > > > ____________________________________________________________________________________ > Never miss an email again! > Yahoo! Toolbar alerts you the instant new Mail arrives. > http://tools.search.yahoo.com/toolbar/features/mail/ > ------=_Part_28128_25495644.1179349773105 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline 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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