#!/bin/sh

$ADFBIN/adf << eor
TITLE Nitrogen dioxide
ATOMS
    N         0.000000    0.000000   -0.016179
    O         0.000000    1.098646   -0.492918
    O         0.000000   -1.098646   -0.492918
END
BASIS
    CORE NONE
    TYPE DZP
END
XC
    LDA SCF VWN
END
ANALYTICALFREQ
END
UNRESTRICTED
CHARGE 0 1
GEOMETRY
 Converge grad=1.0e-5
END
eor

mv TAPE21 NO2.t21
rm logfile

# We are using an already optimized geometry for the second calculation but in a real 
# experiment one should run geometry optimization first

$ADFBIN/adf << eor
TITLE Nitrite
ATOMS
    N         0.000000    0.000000    0.126041
    O         0.000000    1.070642   -0.555172
    O         0.000000   -1.070642   -0.555172
END
CHARGE -1.0
BASIS
    CORE NONE
    TYPE DZP
END
XC
    LDA SCF VWN
END
! Uncomment the 2 lines below if you copy this example
!GEOMETRY
!END

ANALYTICALFREQ
END
eor

mv TAPE21 NO2-.t21
rm logfile

$ADFBIN/fcf << eor
STATES NO2.t21 NO2-.t21
QUANTA 0 0
TRANSLATE
ROTATE
eor

rm TAPE61 logfile

$ADFBIN/fcf << eor
STATES NO2.t21 NO2-.t21
QUANTA 20 20
TRANSLATE
ROTATE
eor

rm TAPE61 logfile

$ADFBIN/fcf << eor
STATES NO2.t21 NO2-.t21
QUANTA 21 21
TRANSLATE
ROTATE
eor

rm TAPE61 logfile

$ADFBIN/fcf << eor
STATES NO2.t21 NO2-.t21
QUANTA 0 20
TRANSLATE
ROTATE
SPECTRUM 0e3 20e3 1001
eor

rm TAPE61 logfile