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SCF options

ENTER SCF-OPTION TO BE MODIFIED

conv : ACCURACY OF SCF-ENERGY           $scfconv
thi  : INTEGRAL STORAGE CRITERIA        $thize  $thime
ints : INTEGRAL STORAGE ALLOCATION      $scfintunit
iter : MAXIMUM NUMBER OF ITERATIONS     $scfiterlimit
diis : DIIS CONVERGENCE ACCELERATION    $scfdiis
damp : OPTIONS FOR DAMPING              $scfdamp
shift: SHIFTING OF ORBITALS             $scforbitalshift
order: ORDERING OF ORBITALS             $scforbitalorder
fermi: THERMAL SMEARING OF OCC. NUMBERS $fermi
By the command $fermi you can switch on smearing of occupation numbers, and thus automatically optimize occupations and spin.



TURBOMOLE M