File: mo_sp.adfin

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$ADFBIN/adf  << eor > mo_sp.adfout
title Mo, triple zeta, large frozen core

Basis
  TYPE TZP
End

charge 0 0
atoms
Mo 0 0 0
end

XC
 GGA Blyp
end

PRINT Smat
EPRINT 
  SCF Eigvec
End
end input

eor