HCN-string1.nw

# 
# The initial path has the Carbon moving through the Nitrogen.
# So for this simulation to work that atom avoidance code needs to work.
# Because the initial path is so stiff the wavefunction optimizer needs to requires
# lots of iterations during the early stages of the path optimization.
#
#
Title "HCN --> HNC Zero-Temperature String Simulation"
echo
start hcn-hnc-dft

memory 1600 mb

permanent_dir ./perm
scratch_dir   ./perm

geometry noautoz noautosym
C         0.00000000     0.00000000    -0.49484657
N         0.00000000     0.00000000     0.64616359
H         0.00000000     0.00000000    -1.56151539
end

geometry endgeom  noautoz noautosym
C         0.00000000     0.00000000     0.73225318
N         0.00000000     0.00000000    -0.42552059
H         0.00000000     0.00000000    -1.42351006
end

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

dft
   xc b3lyp
   maxiter 501
end


string
   nhist 10
   nbeads 10
   maxiter 10
   stepsize 0.10
   print_shift 1

   # don't allow the end points of the path to move
   freeze1 .true.
   freezeN .true.
end
task dft string ignore


string
   # increase the number of images
   nbeads 20
   maxiter 20

   # allow the end points of the path to move
   freeze1 .false.
   freezeN .false.
end
task dft string ignore