echo

title "h2o2"

#memory 128 mb
#memory global 73 mb stack 20 mb heap 5 mb

start h2o2

geometry units bohr nocenter
symmetry c1
#
 O     0.00000000     0.00000000     1.41178038  
 O     0.12488360     0.00000000    -1.40614001  
 H    -1.06625676    -1.50151179     1.65190485 
 H    -0.91573670     1.50151179    -1.74142163 
end

basis spherical
 * library 6-31G**
end

scf
 direct
end

charge 0

dft
 odft
 mult 1
 direct
 xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
 cam 0.33 cam_alpha 0.19 cam_beta 0.46
 tolerances tight
 grid fine
 convergence energy 1e-10 
#XC slater vwn_5
# XC pbe0
# XC hfexch
# XC becke88 lyp 
end

property
 aoresponse  1  0.077318
 #damping 0.0037
 convergence 1e-7
 bdtensor
 # orbeta
 gprime
 giao
end

set cphf:acc 1.0d-10
set cphf:maxsub 30

task dft property

tddft
  rpa
  singlet
  notriplet
  nroots 10
  cdspectrum
  thresh 1e-6
  giao
  # velocity
end

# task tddft energy


