#! /bin/bash

module load adf/fix2016

$ADFBIN/quild << eor
Title Water test

Charge 0 0
Unrestricted

Symmetry C(2v)

Atoms
`cat $SGE_O_WORKDIR/$REQNAME.angs`
End

Occupations smearq=0.0

SCF
 mix 0.15 0.10
 diis ok=0.01
 converge 1.0e-6 1.0e-4
 iterations 99
 oldscf
END

Relativistic Scalar ZORA

XC
 GGA S12g
END

BeckeGrid
  Quality VeryGood
End

BASIS
 type TZ2P
 core SMALL
END

endinput
eor
