Attempting to use the normal mode coefficients as a means to generate new coordinates while remaining at the transisition state.
I have run into the issue where in order to make these displacements, I need to unmass weight the coefficients, but cannot find any information on how the coefficients are weighted to begin with.
Essentially:
new_coord = ts_coord + c * q * y
where c = coefficient of a particular normal mode ( in (g/mol)^-1/2)
q = displacement in Angstroms
y = unweighting factor (in (g/mol)^1/2)
What is the factor (1/y) used to weight each coefficient of each normal mode?
Thanks!