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

[Prof. Suresh Chandra]

Dear Dr. Gromov,
It is not the case. I may be checked from the files attached earlier. To under the reason, I would like to seek your cooperation. 
 
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 3:36 AM, Evgeniy Gromov <evgeniy.gromov at pci.uni-heidelberg.de> wrote:
 

  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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