OPTIM output files

EofS --- the energy as a function of the path length

EofI --- ????

RmsofI --- ????

SofI --- ????

AvDevofI --- ????

points.min/points.ts --- direct access files for coordinates to PATHSAMPLE

points.final --- final XYZ coordinates for an OPTIM minimisation

neb.EofS --- Energy profile of NEB images

neb.out --- NEB coordinates will be saved to binary file every 100 iterations

neb.xyz --- NEB coordinates will be saved to xyz file every 100 iterations

path.<n>.xyz --- coordinates for path printed where <n> = the TS number

geometry.xyz ---

midpoint.xyz ---

bhpoint.xyz ---

min.data.info.<n> --- coordinate input files for input minima created by OPTIM for PATHSAMPLE

path.info.data.<n> --- min.ts.min triple with the full sets of eigenvalues (=frequencies-squared) of the mass-weighted Hessians, and structures. Created by OPTIM for PATHSAMPLE

BHscratch --- ????