Is it possible in CP2K to determine Individual Bond Dissociation Energy for any Bond in organic molecules?

Susmita/Rajib bkpsu... at
Fri Jun 2 11:43:45 UTC 2017

Dear Prof. Vladimir Rybkin, 
Thank you for responding so quickly to my email! 
Sir, I am very much aware that  Bond Dissociation Energy of individual 
bonds is a kind of reductionism I have indulged in, while the fact is 
that the Energy for a particular bond dissociation of a definite 
quantity of molecules is distributed along a Bell Curve for that 
particular unit of molecules. 
The simplification was required to convey the kind of information we'd 
require for our studies. 

I am thankful that the need was conveyed and was understood. 

You said: 
... bond dissociation energy is not a rigorous quantum-mechanical concept 

Which means CP2K is capable of a rigorous QM concept. What is the 
level of that rigorous QM application, Sir? 

You also said: 
...  individual bond energy can also be calculated if all degrees of 
freedom except for this bond are frozen ... 
Which means CP2K is capable of this capability also? I am enthused, Sir. 

I will proceed to search for the package for Debian/Knoppix and if I 
need any information I will contact the forum.

In the meanwhile, will it be possible for me to peruse some snapshots of 
the software? Some images of the GUI?
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