1. File "Fig3.tar.gz" contains data for Figure 3. 



1.1. File Fig3.eps - Figure 3 in postscript format.


1.2. File Fig3.fig - Figure 3 in Matlab format.


1.3. TKER_ex - experimental TKER spectrum of pyrrole (see paper for the details)


1.44. TKER_comp - calculated TKER spectrum of pyrrole: 

Column 1 - energy in cm-1

Column 2 - spectrum without tunneling trajectories (not normalized)

Column 3 - spectrum with tunneling trajectories (not normalized)





2. File "Fig4.tar.gz" contains data for Figure 4. 



2.1. File Fig4.eps - Figure 4 in postscript format.


2.2. File Fig4.fig - Figure 4 in Matlab format.


2.3. File traj - data file with trajectory data presented in Figure 4

Column 1 - Brunch number

Column 2 - Time-step (dt=2.5 a.u.)

Column 3 - N-H bond-length (in A)

Column 4 - H-atom kinetic energy (in a.u.)

Columns 5-7 - Potential energies for 3 lowest states (in a.u., the initial potential energy of state 2 is chosen as zero) 

Columns 8-10 - Populations of 3 lowest states
Column 11 - Branch weight
Columns 12-14 - H-atom kinetic momentum (in a.u.)





3. File "Fig5.tar.gz" contains data for Figure 5.



3.1. File Fig5.eps - Figure 5 in postscript format.


3.2. File Fig5.fig - Figure 5 in Matlab format.


3.3. File VMI - VMI data 

Column 1 - Velocity - x

Column 2 - Velocity - y

Column 3 - Intensity





4 . Files "Trajectories_1.tar.gz" - "Trajectories_9.tar.gz" contain
 trajectory data for 900 initial geometries randomly generated from Wigner distribution.

Each file contains data for 100 initial geometries.

Directories pyrrol_k_100 - pyrrol_k_999 correspond to the above random geometries. 
They contain subdirectories tp1 and tp2. 
When only tp1 subdirectory is present - continuation of calculations.

When  both tp1 and tp2 subdirectories are present - branching at a cloning point: each of  subdirectories contains one branch.

Directories pyrrol_k_100 - pyrrol_k_999 can also contain subdirectories tp_rn_????, which contain data for corresponding tunneling trajectories. 

All trajectory data (including initial geometries) are written in files "Trajectory", which are ascii files with obvious format.



5. File "pyrol_k_2000.com" 

Input file for MOLPRO. 
This file is the same for all calculations, as a geometry is defined by a separate file.