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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