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Optimization with B3LYP through the post-SCF METAGGA scheme
$ADFBIN/quild << eor
title Geometry optimization
EPRINT
SFO NOEIG NOOVL
END
XC
GGA BLYP
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 1
SMETAGGA B3LYP(VWN5)
END
METAGGA
HFEXCHANGE
INTEGRATION 5.0 5.0
endinput
eor
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