Average of lagrange multipliers in CP2K

bharat bharats... at gmail.com
Tue Aug 5 23:53:47 CEST 2014


Hello Everyone, 

I am trying to calculate PMF of one dimensional proton transfer using 
Lagrange multiplier method using Semiempirical AM1 and BLYP method. BLYP 
<lamda> value is quite reasonable. I suppose the unit of <lamda> in case of 
DFT calculation is Hartree/bohr and distances are in Angstrom. 

However  I get very different multipliers in the case of SE calculation. Do 
SE and DFT calculation have different units for multipliers? Can anyone 
tell me the unit of <lamda> in case of SE?

   SE (AM1) BLYP  1 -0.0333333 -0.00207364  1.1 -0.0696904 -0.03140499  1.2 
-0.0598259 -0.02256504  1.3 -0.0454967 -0.01996602  1.4 -0.0146373 
-0.01028837  1.5 -0.0174961 -0.00695148  1.6 -0.0172387 -0.00747051  1.7 
-0.0134213 -0.00780511 
Thank you.

Sincerely,

Bharat 
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