Average of lagrange multipliers in CP2K
bharat
bharats... at gmail.com
Tue Aug 5 21:53:47 UTC 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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