#!/bin/bash

#$ -N w6_uv_camy.sp
#$ -cwd
#$ -q r4*,c6*,t*
#$ -pe mpi* 8-16

. /usr/local/bin/adfheader.pe 2013

cd $TMPDIR

$ADFBIN/dirac <$ADFRESOURCES/Dirac/O.1s
rm fort.*
$ADFBIN/dirac <$ADFRESOURCES/Dirac/W.4d
rm fort.*
mv TAPE12 t12rel

$ADFBIN/adf -n1 <<eor
create O $ADFRESOURCES/ZORA/TZ2P/O.1s
xc
 xcfun
 hybrid camy-b3lyp
end
relativistic scalar zora
corepotentials t12rel <++
 O 1
end
end input
eor
mv TAPE21 t21.O.1s
rm DUMF* SCRTC* TAPE* F* logfile *INFO*

$ADFBIN/adf -n1 <<eor
create W $ADFRESOURCES/ZORA/TZ2P/W.4d
xc
 xcfun
 hybrid camy-b3lyp
end
relativistic scalar zora
corepotentials t12rel <++
 W 2
end
end input
eor
mv TAPE21 t21.W.4d
rm DUMF* SCRTC* TAPE* F* logfile *INFO*

$ADFBIN/adf <<eor
TITLE  [W6O19]2- UV TD-DFT CAMY-B3LYP 

charge -2 0

fragments
O   t21.O.1s
W   t21.W.4d
end

atoms
O     0.000000    0.000000    0.000000
W     0.000000    2.354077    0.000000
W     0.000000    0.000000    2.354077
W     0.000000   -2.354077    0.000000
W     0.000000    0.000000   -2.354077
W     2.354077    0.000000    0.000000
W    -2.354077    0.000000    0.000000
O     0.000000    1.880296    1.880296
O     0.000000   -1.880296    1.880296
O     0.000000   -1.880296   -1.880296
O     0.000000    1.880296   -1.880296
O     1.880296    0.000000    1.880296
O     1.880296    0.000000   -1.880296
O    -1.880296    0.000000   -1.880296
O    -1.880296    0.000000    1.880296
O     1.880296   -1.880296    0.000000
O     1.880296    1.880296    0.000000
O    -1.880296    1.880296    0.000000
O    -1.880296   -1.880296    0.000000
O     0.000000    4.077305    0.000000
O     0.000000   -4.077305    0.000000
O     4.077305    0.000000    0.000000
O    -4.077305    0.000000    0.000000
O     0.000000    0.000000    4.077305
O     0.000000    0.000000   -4.077305
end 

units
 length angstrom
END

integration 4.5

xc
 xcfun
 hybrid camy-b3lyp
 rangesep
END

excitations
 allowed
 lowest 25
end

allpoints

SOLVATION
  Surf esurf
  Div ndiv=5
  Solv name=acetonitrile
  Scf var all
  radii
   O=1.52
   W=1.26
  subend
end

eprint
 eigval 30 30
 SFO NOOVL,NOEIG
 ORBPOP 30 30
 subend
end

relativistic scalar zora
corepotentials t12rel <++
 O  1
 W  2
end

end input
eor

mv TAPE21  /home/sanchez/td-dft/lindqvist/w6_uv_camy.sp.t21
mv logfile /home/sanchez/td-dft/lindqvist/w6_uv_camy.sp.logfile