From NWChem
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| 2:17:22 PM PST - Tue, Nov 22nd 2011 |
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start voncfjob11
ECHO
ECCE_PRINT /dtemp/bock788/VONcF/VONcFjob11/eccejob11.out
charge 0
geometry units angstroms
[coordinates would be here]
symmetry c4v print
end
basis spherical
V library 6-31g*
end
driver
maxiter 300
end
task scf optimize
dft
vectors input hcore
mult 2
iterations 300
xc pbe0
end
task dft optimize
task dft property
property
dipole
end
Also, if you have any information about "restarting" a job, that would be helpful. I was told to use this format for a restart, but the job was unable to run:
restart voncfjob11
permanent_dir /dtemp/bock788/VONcF/VONcFjob11
ECHO
ECCE_PRINT /dtemp/bock788/VONcF/VONcFjob12/eccejob12.out
When I tried to do this, I got an error with line:0
Thank you!
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