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LinearTransit run for water dimer
$ADFBIN/quild << eor
TITLE QUILD (QUantum-regions Interconnected by Local Descriptions) input
QUILD
Constr
dist 1 2 2.6 3.4
Subend
nrlt 9
cvg_grd 1.0e-4
END
XC
GGA PW91
END
BASIS
TYPE DZP
CORE small
END
INTEGRATION 6.0 6.0
SCF
converge 1.0e-6 1.0e-6
diis ok=0.01 n=5 bfac=0.2
iterations 99
END
GEOMETRY
END
Occupations smearq=0.0
ATOMS
O -1.262468 -0.389110 0.000000
O 1.537530 0.425178 0.000000
H -1.540482 0.138323 0.765971
H -1.540482 0.138323 -0.765971
H 0.654929 0.010487 0.000000
H 2.150974 -0.323200 0.000000
END
EPRINT
SFO NOEIG NOOVL
END
ENDINPUT
eor
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