Is it possible in CP2K to determine Individual Bond Dissociation Energy for any Bond in organic molecules?
bkpsu... at gmail.com
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.
... 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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