[CP2K-user] [CP2K:10842] Bond Dissociation Energy Calculation

Krack Matthias (PSI) matthia... at psi.ch
Fri Oct 12 19:49:17 UTC 2018

Hi Aniruddha

It seems that you are using restricted Kohn-Sham (RKS) which constrains the state of the fragments. Consider the simple textbook case of H2. RKS allows only for the fragments H+ and H- if you pull the H atoms apart.



Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von Aniruddha Dive
Gesendet: Freitag, 12. Oktober 2018 20:19
An: cp2k <cp... at googlegroups.com>
Betreff: [CP2K:10842] Bond Dissociation Energy Calculation

Hi All,

I am trying to calculate the bond dissociation energy of Si-S bond using CP2K. Please find attached my input file for the same.

I am initially performing a geometry optimization of a SiH3-SH molecule to calculate the equilibrium Si-S bond length. Once I have the equilibrium bond length, I am varying the Si-S distance from 1.5 A to 7.5 A. I rerun geometry optimization for these different structures keeping the Si and S atoms fixed while allowing the other H atoms to relax.

Kindly let me know if this input files and approach looks good. I am getting the bond dissociation energy to be 100 kcal/mol whereas the literature value is ~ 145 kcal/mol

Aniruddha M Dive
Phd Candidate
Washington State University
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