[molpro-user] Two sets of coordinates
Prof. Suresh Chandra
suresh492000 at yahoo.co.in
Fri Nov 24 08:02:24 CET 2017
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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