[CP2K-user] [CP2K:21769] Mismatch between CP2K computed Force constant (a.u)and Gaussian computed force constant(mDyne/angstrom)

[Naina Sethi]

*Dear all,*
I am working on calculating the vibrational frequencies and force constants 
of a water molecule. In CP2K, the force constants are reported in atomic 
units (Hartree/Bohr²), while Gaussian lists them in mDyne/Å. The conversion 
factor between Hartree/Bohr² and mDyne/Å is about 15.57. However, even 
after applying this factor, the results from CP2K do not match the force 
constant values reported by Gaussian. Could anyone clarify why this 
discrepancy occurs?  

       Frc consts --           1.7016                   8.9360              
 9.7649        (gaussian)
VIB|Frc consts (a.u.)    0.017668               0.567398         0.663392  
   (CP2K)

Thanks and Regards
Naina

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