scf: no. of closed-shell electrons is not even!


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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
  • library 6-311g except V
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!