[molpro-user] Origin of Coordinates system,

[Prof. Suresh Chandra]

 Dear Friends,
We thank for your participation in the discussion.

It is outcome of  our earlier discussion that in the two sets of coordinates for H2CS molecule:
  Nr  Atom  Charge       X              Y              Z

   1   H1    1.00    0.000000000    1.765967499   -2.745177896
   2   H2    1.00    0.000000000   -1.765967499   -2.745177896
   3   C     6.00    0.000000000    0.000000000   -1.634732411
   4   S    16.00    0.000000000    0.000000000    1.455909829


  Nr  Atom  Charge       X              Y              Z

   1   H1    1.00    0.000000000    1.765973450   -3.050725593
   2   H2    1.00    0.000000000   -1.765973450   -3.050725593
   3   C     6.00    0.000000000    0.000000000   -1.940275913
   4   S    16.00    0.000000000    0.000000000    1.150376265

the center-of-mass is shifted along the z-axis. Now, the point under consideration is: Where is the origin of coordinate system employed in the MOLPRO. 

Our aim is to calculate the interaction potential between the H2CS and He atom. We shall use spherical coordinates for He atom assuming that the He is being placed with respect to the origin being used in the MOLPRO. We do not know which set of coordinates for atoms of H2CS be used for calculation of interaction potential, where the coordinates of constituent atoms of H2CS would be kept fix. 

How to ensure that the origin of the coordinates of H2CS would coincide with the origin of coordinates of He atom, as we have two different sets for the coordinates of constituent atoms of H2CS. 
Hoping your encouraging response. 

With regards, Prof. Suresh Chandra,

Deputy Director & Professor,
Amity Centre for Astronomy & Astrophysics,
Amity Institute of Applied Sciences,
Amity University, Sector-125, 
NOIDA 201313, U.P., India

Email: schandra2 at amity.edu;
       suresh492000 at yhoo.co.in

Mob. +91-9818005663, 8368908608
=========================================Alexander von Humboldt Fellow (Germany),
Former Director, School of Physical Sciences,
S.R.T.M. University, Nanded (Maharashtra)
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