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

[Prof. Suresh Chandra]

Dear Prof. Dr. Werner,
Many thanks for your email. Please let me know which coordinates of the two sets are accurate, as the coordinates of atoms are always with respect to the center-of-mass of the molecule.  

To my understanding, the molecule is not shifted as such. Since the coordinates of some atoms are changed differently, it is something different from the shift of molecule.  Please let me know which command in my input file has made this shift. 

In fact, we want to use the  MOLPRO for calculation of interaction potential between the molecule and the interacting particle, say He atom, by putting it at various positions. With the change of coordinates of atoms in the molecule, the interaction potential would obviously change. 
Looking forward for your valuable 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) 

    On Monday, 13 November 2017 2:34 AM, Hans-Joachim Werner <werner at theochem.uni-stuttgart.de> wrote:
 

 The internal coordinates and also the harmonic frequencies are the same (within the optimization accuracy). 
Only in one case the molecule is shifted along the z-axis, which of course has no effect on the results. 
Best regards
Joachim Werner
---
Prof. Dr. Hans-Joachim Werner
Institut für Theoretische Chemie
Universität Stuttgart
Pfaffenwaldring 55
70569 Stuttgart, Germany
e-mail: werner at theochem.uni-stuttgart.de




> Am 10.11.2017 um 07:50 schrieb Prof. Suresh Chandra <suresh492000 at yahoo.co.in>:
> 
> Dear Friends,
> 
> We have optimized H2CS on 21 September 2017 and on 1 April 2014 with the help of
> MOLPRO using the same basis-set and the same method, but we got two different results,  
> attached herewith (where lines are deleted in the text; one can ask for complete output). For example, 
> in the output file h2cs_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 file H2CS_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 for the
> difference between the two outputs.
> 
>  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)
> <h2cs_opt-fixed_modified.out><H2CS_opt2_modified.out>_______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
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