Just a question!!

[Jorge Luis LLanio Trujillo]

 Dear All !

 Please, note the change of units for outputting the "regeneration points"
 (p_k, q_k, r_k points) after scaling to the original units. 
 That happens also internally, i means, in the code? I have being having
 problems with the "qsdpath" method. Does
 anybody of you have used it with success? Please, any help will be very
 much acknowledged and apreciated. 
 Thanks for the attention and your advice,

                                          Sincerely Yours
                                                           Jorge Luis
                                                           jolla at ci.uc.pt
 
--- part of my output file follows ----

...
...


 In QSD: Number of negative Hessian Eigenvalues is  1

 In QSD: Starting point is a critical point
 In QSD: Stepping along the transition vector idir =  1

 In QSD: New p point
   1-  6    2.363049  2.591903  1.949188  3.804784  1.819499  1.505890
              |          |        |          |         |          |
              |          |        |          |         |          |
              V          V        V          V         V          V
            Bohr        Bohr     radians     bohr     radians     bohr


 In QSD: New quadratic center x
   1-  6    2.365415  2.598535  1.946313  3.787733  1.817775  1.505939

 In QSD: Reaction Path coordinates, scaled to the original units:

 In QSD: p point
   1-  6   1.250472  1.371576  111.680243  2.013405  104.249636  86.281117
              |         |                    |
              |         |                    |
              V         V                    V

           angstrom    angstrom           angstrom  
              

 In QSD: Quadratic center x
   1-  6    1.251724    1.375086  111.515501    2.004382  104.150827
86.283976

 In QSD: distance pnew - pold   0.0374984