Optimization with B3LYP as SCF functional

$ADFBIN/quild << eor
title Geometry optimization
EPRINT
 SFO NOEIG NOOVL
END
XC
 HYBRID B3LYP
END
ATOMS
O      .000000     .000000     .000000
C      .000000     .000000    1.128100
END
BASIS 
 type DZ
 core NONE
END
GEOMETRY
END
SCF
 diis ok=0.01
 converge 1.0e-5 1.0e-5
END
QUILD
  cvg_grd 1.0e-4
  numgrad 2
END
INTEGRATION 5.0 5.0
endinput
eor

 

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