#! /bin/bash

if test -z "$MSXC"
then
  export MSXC=/home/mshpce3/msxc
fi

cat << eor > AMSinput1.txt
Task SinglePoint
System
    -> ATOMS
  Charge 0
End
Properties
  Gradients Yes
End
Engine ADF
  Title MSXC Version 2021-04-08_18:32
  Unrestricted Yes
  Symmetry C(2v)
  SpinPolarization 0
`cat $MSXC/basis/tzp`
`cat $MSXC/xc/opbe`
`cat $MSXC/2020/scf_normal`
`cat $MSXC/2020/zora_scalar`
IrrepOccupations
  A1          20.0     //     21.0
  A2          11.0     //     11.0
  B1          16.0     //     15.0
  B2          15.0     //     15.0
End
EndEngine
eor

cat << eor > AMSinput3.txt
Task SinglePoint
System
    -> ATOMS
  Charge 0
End
Properties
  Gradients Yes
End
Engine ADF
  Title MSXC Version 2021-04-08_18:32
  Unrestricted Yes
  Symmetry C(2v)
  SpinPolarization 2
`cat $MSXC/basis/tzp`
`cat $MSXC/xc/opbe`
`cat $MSXC/2020/scf_normal`
`cat $MSXC/2020/zora_scalar`
IrrepOccupations
  A1          21.0     //     20.0
  A2          11.0     //     11.0
  B1          16.0     //     15.0
  B2          15.0     //     15.0
End
EndEngine
eor

export EXECUTABLE=$AMSBIN/quild.exe

$MSXC/2021/quild << eor
Title This is a test


Geometry
End
Quild
 mxgeo 150
End

Atoms
    1 Ti      -0.448565375764      -0.849070004695      -0.000000000000
    2 N      -0.448565375764      -2.814164004695      -0.000000000000
    3 N       1.516528624234      -0.849070004695      -0.000000000000
    4 N      -0.448565375764       1.116023995305      -0.000000000000
    5 N      -2.413659375766      -0.849070004695      -0.000000000000
    6 C       0.643894624234      -3.659929004695      -0.000000000000
    7 C      -1.541025375764      -3.659929004695      -0.000000000000
    8 C       0.643894624234       1.961788995305      -0.000000000000
    9 C      -1.541025375764       1.961788995305      -0.000000000000
    10 C       2.362293624234      -1.941530004695      -0.000000000000
    11 C       2.362293624234       0.243389995305      -0.000000000000
    12 C      -3.259424375766      -1.941530004695      -0.000000000000
    13 C      -3.259424375766       0.243389995305      -0.000000000000
    14 C       0.231455624236      -5.038102004695      -0.000000000000
    15 C      -1.128586375764      -5.038102004695      -0.000000000000
    16 C       0.231455624236       3.339961995305      -0.000000000000
    17 C      -1.128586375764       3.339961995305      -0.000000000000
    18 C       3.740466624234      -1.529091004695      -0.000000000000
    19 C       3.740466624234      -0.169049004695      -0.000000000000
    20 C      -4.637597375766      -1.529091004695      -0.000000000000
    21 C      -4.637597375766      -0.169049004695      -0.000000000000
    22 C       1.963986624234      -3.261622004695      -0.000000000000
    23 C      -2.861117375766      -3.261622004695      -0.000000000000
    24 C      -2.861117375766       1.563481995305      -0.000000000000
    25 C       1.963986624234       1.563481995305      -0.000000000000
    26 H       0.913659624234      -5.881120004695      -0.000000000000
    27 H      -1.810790375766      -5.881120004695      -0.000000000000
    28 H       0.913659624234       4.182979995305      -0.000000000000
    29 H      -1.810790375766       4.182979995305      -0.000000000000
    30 H       4.583484624234      -2.211295004695      -0.000000000000
    31 H       4.583484624234       0.513154995305      -0.000000000000
    32 H      -5.480615375766      -2.211295004695      -0.000000000000
    33 H      -5.480615375766       0.513154995305      -0.000000000000
    34 H       2.732930624234      -4.030566004695      -0.000000000000
    35 H      -3.630061375766      -4.030566004695      -0.000000000000
    36 H      -3.630061375766       2.332425995305      -0.000000000000
    37 H       2.732930624234       2.332425995305      -0.000000000000
End

QUILD
  Description 1 AMS
INLINE AMSinput1.txt
  SubEnd
  Description 2 AMS
INLINE AMSinput3.txt
  SubEnd

  INTERACTIONS
     TOTAL description 1
     S2CORR region 1 description 2  for 1
  SUBEND

END

eor