SYNTAX : TERM name M-H_distance sig ni
This initiates a search for a terminal hydride on the metal name, at a bondlength M-H_distance Å. Case is important if typing in the atom name - use the browse button. If the atom name is unrecognised, the program indicates this. The permitted "uncertainty" in the bond length is given as sig. This is a constraint applied to the minimisation process by adding a term equal to mod(observed bond length- M-H distance)/(sigma)2 to the potential energy function to be minimised. This ensures that the minima found by the program are at suitable bond lengths. The minimised potential energies output after the completion of the calculations exclude this term. The parameter ni sets an upper limit on the number of potential energy function evaluations which may be made during the minimisation process. Default values of M-H_distance sig and ni are 1.60, 0.05 and 250.