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Subject: RE: [NWCHEM] restart frequency task
Date: Wed, 16 May 2007 12:53:29 -0700
Message-ID: <1692FA5FE0EBFD40B2B4097DAFEA887C01CBB9F4@EMAIL02.pnl.gov>
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Thread-Topic: [NWCHEM] restart frequency task
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References: <963305.93660.qm@web58913.mail.re1.yahoo.com>
From: "DeJong, Wibe A" <Wibe.DeJong@pnl.gov>
To: "Francesco Pietra" <chiendarret@yahoo.com>,
        "users nwchem" <nwchem-users@emsl.pnl.gov>
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A simple input deck:


restart <name if specified otherwise name of original input file?
task dft freq


Should do the trick. The rest of the restart information will be read
from the runtime database.

Thanks,

Bert de Jong
NWChem developer

-----Original Message-----
From: owner-nwchem-developers@emsl.pnl.gov
[mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Francesco
Pietra
Sent: Wednesday, May 16, 2007 11:33 AM
To: users nwchem
Subject: [NWCHEM] restart frequency task

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


 
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