For more than 300 electron: fixing electrons in MO

Hello

Input file:
echo
geometry autosym
Pt -0.831261 -0.804522 -1.403607
Pt -0.831261 -0.804522 1.403607
Pt -0.822937 -3.235626 0.000000
Pt 1.458032 0.013694 0.000000
Pt 1.466355 -2.417410 -1.403607
Pt 1.466355 -2.417410 1.403607
end

basis "large" cartesian
Pt library lanl2dz_ecp file /usr/local/NWChem/data/libraries/
end

ecp
Pt library lanl2dz_ecp file /usr/local/NWChem/data/libraries/

end
set "ao basis" "large"

dft

iterations 1000

direct

mult 3

XC xpbe96 cpbe96

convergence ncyds 1000 damp 70 ncydp 500 diis 16

smear 0.001

end

DRIVER

XYZ a.xyz

MAXITER 500

END

task dft energy