[molpro-user] To understand the reason for difference betweeen two outputs for the same situation developed by MOLPRO

[Prof. Suresh Chandra]

 Dear Dr. Brandao,
In the two outputs, the coordinates of atoms are quite different. In general, the coordinates are  with respect to the origin at the center-of-mass of the molecule. When the coordinates are different, the bond lengths and angles have to be different. Our aim is to calculate interaction potential between the molecule of interest (say, H2CS) and colliding partner He atom. The He atom would be placed at various positions relative to the center-of mass of the H2CS. In the event of different coordinates of constituent atoms, the interaction potential would be different and whole aim would be spoiled. 

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) 

    On Monday, 13 November 2017 9:10 AM, João Brandão <jbrandao at ualg.pt> wrote:
 

 Dear Suresh Chandra

Have you computed the distances and angles?
At first sight, the distances between the atoms seem to be the same andyou simple have a translation/rotation of the system.

Best regards

João Brandão

Em 10-11-2017 06:50, Prof. Suresh Chandra escreveu:
  Dear Friends,
 
We have optimized H2CS on 21 September 2017 and on 1 April 2014 withthe help of
MOLPRO using the same basis-set and the same method, but we got twodifferent results,  
  attached herewith (wherelines are deleted in the text; one can ask for complete output). Forexample, 
  in the output fileh2cs_opt-fixed.out, the optimized coordinates are: 
Atomic Coordinates
 
  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
 
On the other side, the optimized coordinates in the output fileH2CS_opt2.out are:
 
Atomic Coordinates
 
  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
 
There is large difference. Could you please suggest me some reason forthe
  difference between the twooutputs. 
   Withregards,     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
 ========================================= Alexandervon Humboldt Fellow (Germany),
Former Director, School of Physical Sciences,
S.R.T.M. University, Nanded (Maharashtra)  
 
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-- 
João Brandão
Dep. de Química e Farmácia
Universidade do Algarve
8005-139 Faro, Portugal
e-mail: jbrandao at ualg.pt

   
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