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

[Jacek Antoni Klos]

Dear Prof. Chandra

Looks like both calculations converge to the same minimum, the optimized CCSD(T) energy is the same in both outputs.  Structures are the same, please view the xyz coordinates in some molecule views such as Avogadro or Molden. The opt2 output presents the optimized coordinates that are all shifted along the z-axis by the same amount in comparison to the first output. Simply the origins of cartesian axes differ between both outputs (orient,noorient, or something). Non-zero frequencies seem to be very similar in both cases.

Best regards
Jacek Klos





> On Nov 10, 2017, at 1:50 AM, Prof. Suresh Chandra <suresh492000 at yahoo.co.in> wrote:
> 
> 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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