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

[Aniruddha Dive]

Thanks Matthais,

Does it mean that I need to use Unrestricted Kohn-Sham? Also currently I am 
doing a singlet calculations, should I do an triplet calculations for 
better results?

Is REVPBE okay or should I go ahead with B3LYP XC and BLYP 
pseudopotentials? 

Regards,
Aniruddha M Dive

On Friday, October 12, 2018 at 12:49:40 PM UTC-7, Matthias Krack wrote:
>
> 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.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *Von:* cp... at googlegroups.com <javascript:> <cp... at googlegroups.com 
> <javascript:>> *Im Auftrag von *Aniruddha Dive
> *Gesendet:* Freitag, 12. Oktober 2018 20:19
> *An:* cp2k <cp... at googlegroups.com <javascript:>>
> *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
>
>  
>
> Regards,
>
> Aniruddha M Dive
>
> Phd Candidate
>
> Washington State University
>
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