Title "NEB calculation of H2O Inversion Pathway"
echo
start h2o-neb

memory 1600 mb

permanent_dir ./perm2
scratch_dir   ./perm2

geometry nocenter noautosym noautoz
O  0.00000000    -0.02293938     0.00000000
H  0.00000000     0.55046969     0.75406534
H  0.00000000     0.55046969    -0.75406534
end

geometry endgeom nocenter noautosym noautoz
O  0.00000000     0.02293938     0.00000000
H  0.00000000    -0.55046969     0.75406534
H  0.00000000    -0.55046969    -0.75406534
end

#### Gaussian DFT ####
basis
* library 3-21G
end

dft
   xc b3lyp
   maxiter 5001
   cgmin
end

neb
   nbeads 10
   kbeads 0.1
   maxiter 10
   stepsize 1.00
   print_shift 1
end
task dft neb ignore

neb
   # increase the number of images
   nbeads 20
   kbeads 1.0
   stepsize 1.0
   maxiter 30
   loose
end
task dft neb ignore