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

Vladimir Rybkin rybk... at
Tue Jun 6 09:04:18 UTC 2017

Dear Susmita/Rajib,

1) most questions you are asking has nothing to do with CP2K specifically, 
but are rather general issues of computational/quantum chemistry. Thus, I 
advise you to go through any basic book on the subject (e.g. Jensen's 
"Introduction to computational chemistry"), as answering your questions in 
two words is impossible and is not directly related to CP2K. You will learn 
about the concepts and existing methods, which will help you to pose 
specific questions and navigate through the manual;

2) there is no GUI, at least, the one officially maintained by the 
developers and making it is not a near-future plan;

3) for the examples of research possible with CP2K please visit the site:

And I am not a professor.



понедельник, 5 июня 2017 г., 19:43:22 UTC+2 пользователь Susmita/Rajib 
> Dear All, 
> I will provide with a specific example: 
> Say, for Williamson's Ether Synthesis, with the reaction of sodium 
> ethoxide with chloroethane to form diethyl ether and sodium chloride. 
> Here, I would need to know the average BDEs of the bond between Sodium 
> and Oxygen in socium ethozide, that between carbon and chlorine in 
> chloroethane, and that between Sodium and Chlorine in Sodium Chloride 
> separately from the software itself. 
> Could I ''also'' get to look at a few png files of some molecules? Of 
> some particular bonded atoms in a molecule? 
> I hope I have explained myself clearly. 
> Regards, 
> Rajib 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list