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

[Hans-Joachim Werner]

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>_______________________________________________
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