Consistent computational parameters self-consistency

Although the program automatically applies standard defaults for many computational parameters, such as Initial guess wavefunction, self-consistent field (SCF) convergence criteria, Hessian refinement method, and so on. Jaguar allows the user full flexibility in tuning all settings. 

Similar to Muller et al. [103], several authors performed self-consistent numerical computations of the non-linear equations based on the Lennard-Jones potential instead of dealing with analytical approaches. Greenwood [108, 109] and Feng [112] calculated the dependence of the pull-off force on the transition parameter A. For fixed y and R, softer spheres require less force to separate, though they deform more significantly. At the extreme limits of small and large values of A, however, the pull-off force becomes virtually independent of A. On a local scale, this is consistent with the prediction of the JKR and the DMT model that the pull-off force is independent of elastic moduli of spheres [112]. 

More recently Morse produced a complete microscopic tube theory for stiff polymers that successfully interpolates between the rigid-rod and flexible chain limits. This theory explains many features of semiflexible polymer rheology, including the two mechanisms for plateau moduli described above (which depend on a comparison of timescales), with the tube diameter being the sole fitting parameter as in the Doi-Edwards theory. More recently, Morse successfully computed a tube diameter from two different approaches (self-consistent binary collision and continuum effective medium) that give similar results, e.g. modulus G p and respectively). An elastic network approximation... 

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