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

[Evgeniy Gromov]

Hi,

These could be optimized geometries for two different electronic
states. You should check the electronic configuration at these
geometries.

Evgeniy

On 11/10/2017 07:50 AM, Prof. Suresh Chandra 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)
>
>
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-- 
Dr. Evgeniy Gromov
Theoretische Chemie
Physikalisch-Chemisches Institut
Im Neuenheimer Feld 229
D-69120 Heidelberg
Germany

Telefon: +49/(0)6221/545213
Fax: +49/(0)6221/545221
E-mail: evgeniy.gromov at pci.uni-heidelberg.de

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