[molpro-user] Two sets of coordinates

[Prof. Suresh Chandra]

Dear Prof. Dr. Werner,
Many thanks for your email. We highly appreciate that you are keeping dialogue open. The owners of MOLPRO are supposed to address the problems. 

However, nothing new has emerged from your email,  because of the following. We have sent you two set of coordinates of atoms of H2CS, here called OS1 and OS2, respectively.
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
OS1                                                                         H1      0.000000000    1.765973450   -3.050725593
                                     H2      0.000000000   -1.765973450   -3.050725593
                                      C       0.000000000    0.000000000   -1.940275913
                                      S       0.000000000    0.000000000    1.150376265++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
OS2                                     H1      0.000000000    1.765967499   -2.745177896
                                     H2      0.000000000   -1.765967499   -2.745177896
                                      C       0.000000000    0.000000000   -1.634732411
                                      S       0.000000000    0.000000000    1.455909829++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
in your calculations, you have introduced third set, here called YS, as the following
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
YS
                                    H1      0.000000000    1.765973450   -3.211867166
                                     H2      0.000000000   -1.765973450   -3.211867166                                      C       0.000000000    0.000000000   -2.101417486
                                      S       0.000000000    0.000000000    0.989234692++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Shifting of coordinates along z-axis has been main concerned in our discussion.  So, from above, we have
z(OS1) + 0.30554 = z(OS2)             

z(YS) +0.16114 = z(OS1)                

z(YS) + 0.46668 = z(OS2)
Here, 0.46668 = 0.30554 + 0.16114. First, we could not understand how the figure 0.16114 has appeared. Now, you have done two  calculations for the following combinations:
(1).  H2CS (YS) + He (x, y, z)

(2). H2CS(OS2) + He (x, y, z+0.46668)
The results of these two calculations have to be equal, as in (2) both H2CS and He are shifted by the same amount 0.46668 as compared to (1). It obviously does not show any progress for solving our problem, which we consider not to be trivial.

Submitted for your and others kind consideration. 
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 yahoo.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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