[molpro-user] Two sets fo coordinates

Thu Nov 23 09:47:03 CET 2017

Dear Prof. Dr. Werner,
We feel sorry that we are not able to convey our problem. Let us come to the point where we want to calculate interaction potential between H2CS and He atom. For one position of He atom,  please find attached here with two input files where two different sets of  coordinates of the atoms of H2CS  are given . To our understanding, the interaction energies for these two files would differ from one another. Our point is how to get correct value of interaction energy.  
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 yahoo.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 Thursday, 23 November 2017 2:51 AM, Hans-Joachim Werner <werner at theochem.uni-stuttgart.de> wrote:

 Dear Prof. Chandra,
we are not understanding you wrong, but it seems that you still don't understand the problem. If you give it an input structure with He included, it will take it as is. It is your responsibility to work out the structure with He placed somewhere relative to the molecular center of mass. The total energy as well as the interaction energy are independent to shifting or rotating the whole structure. It only depends on the 3N-6 internal coordinates of the system. This is basic knowledge, which you can find in many textbooks.
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 23.11.2017 um 04:35 schrieb Prof. Suresh Chandra <suresh492000 at yahoo.co.in>:
> 
>  Dear Prof. Dr. Knowles and Prof. Dr. Werner,
> 
> I feel sorry that you are understanding me wrong.  We want to use MOLPRO for calculation of interaction, e.g., between H2CS and He atom. The coordinates of He would be given in the polar form with respect to the origin defined in the MOLPRO. Now, we have two sets of coordinates of atoms of H2CS where the center-of-mass are shifted along z-axis with respect to the center-of-mass of other. If we use any one of the set of coordinates of H2CS, then how to ensure that the origin of the coordinates of H2CS and that of the He atom would coincide. 
> 
> We hope that you would like to answer our query and not to think that we are trying to trouble any one. 
> 
> 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 yahoo.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 Tuesday, 14 November 2017 5:40 AM, Peter Knowles <KnowlesPJ at cardiff.ac.uk> wrote:
> 
> 
> Dear Professor Chandra,
> 
> I have formed the impression that you are simply misunderstanding some elementary concepts that have now been explained to you repeatedly by several of us.  I cannot continue this conversation with you directly and privately, since I do not think that it is progressing.  If you cannot understand the replies that have been given, I would suggest that you perhaps try to ask further (different!) questions to the molpro-user mailing list, in the hope that there will be someone else who is patient enough to help you build your understanding.
> 
> Kind regards,
> Peter Knowles 
> 
> > On 14 Nov 2017, at 10:35, Prof. Suresh Chandra <suresh492000 at yahoo.co.in> wrote:
> > 
> >  
> > Dear Prof. Dr. Knowles,
> > 
> > Please let me know which coordinates of the two sets, sent to you,  be used for further work. 
> > 
> > Please try to understand our requirement of calculation of interaction potential, e.g., between the H2CS and He atom placed at various positions. When the coordinates of the atoms of H2CS are different, the interaction potential would definitely be different. Consequently, our whole purpose would be killed
> > 
> > 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)
> 
> --
> Prof. Peter J. Knowles            
> School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
> Telephone: +44 29 208 79182
> 
> Email:
> KnowlesPJ at Cardiff.ac.uk 
> 
> Yr Athro Peter J. Knowles
> Yr Ysgol Cemeg, Prifysgol Caerdydd,
> Prif Adeilad, Plas y Parc
> Caerdydd CF10 3AT, DU
> Ffôn: +44 2920 879182
> Ebost: KnowlesPJ at Caerdydd.ac.uk
> Ysgrifennwch ataf yn Gymraeg neu Saesneg
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 

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