#!/bin/sh

$ADFBIN/adf << eor
Title Formamide

basis
 Type DZ
 FitType ZORA/QZ4P
 Core None
end
Numericalquality good

atoms
H -0.927427 -0.600301 0.000000
H  1.070498 -1.782390 0.000000
H  2.024514 -0.325050 0.000000
C  0.000000  0.000000 0.000000
O  0.000000  1.225060 0.000000
N  1.119392 -0.775069 0.000000
end

allpoints

xc
 hybrid B3LYP
end

CVnDFT
 ITERATION 10
 TOLERANCE 0.001
 R_CV_DFT &
  RELAXALPHA 1
  RELAXBETA 1
  DAMPORBRELAX 0.2
 SUBEND
END

TDA

EXACTDENSITY

EXCITATION
 Davidson &
  A' 2
  A'' 2
 SUBEND
 lowest 4
 ONLYSING
 ANALYTICAL
 TOLERANCE 1e-5
END

end input
eor

rm TAPE21 logfile

$ADFBIN/adf << eor
Title Formamide

basis
 Type DZ
 FitType ZORA/QZ4P
 Core None
end
Numericalquality good

atoms
H -0.927427 -0.600301 0.000000
H  1.070498 -1.782390 0.000000
H  2.024514 -0.325050 0.000000
C  0.000000  0.000000 0.000000
O  0.000000  1.225060 0.000000
N  1.119392 -0.775069 0.000000
end

allpoints

xc
 hybrid B3LYP
end

CVnDFT
 ITERATION 10
 TOLERANCE 0.001
 R_CV_DFT &
  RELAXALPHA 1
  RELAXBETA 1
  DAMPORBRELAX 0.2
 SUBEND
END

TDA

EXACTDENSITY

EXCITATION
 Davidson &
  A' 2
  A'' 2
 SUBEND
 lowest 4
 ONLYTRIP
 ANALYTICAL
 TOLERANCE 1e-5
END

end input
eor

rm TAPE21 logfile