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For expert users

 
Options for the conjugate-gradient algorithm for the computation of the correction potential: rms-convergence (conj-grad conv=1.d-7), maximum number of iteration (maxit=20), output level output=0-3, asymptotic continuation in each iteration (cgasy=1).

With slater-dtresh= 1.d-9 (default) the calculations of the numerical integrals for the Slater potential is performed only if it changes more than 1.d-9.

Asymptotic regions specification:

corrct-region RF    ΔF
0…RF - ΔF : basis-set correction potential
RF - ΔFRF + ΔF : smooth region
RF + ΔF… + ∞ : asymptotic correction
Defaults: RF = 10 , ΔF = 0.5
slater-region RN    ΔN    R'F    Δ'F
0…RN - ΔN : basis-set Slater potential
RN - ΔNRN + ΔN : smoothing region
RN + ΔNR'F - Δ'F : numerical Slater
R'F - Δ'FR'F + Δ'F : smoothing region
R'F + Δ'F… + ∞ : asymptotic Slater
Note: R'F - Δ'FRF - ΔF
Defaults: RN = 7 , ΔN = 0.5 , R'F = 10 , Δ'F = 0.5
Use correct-b-region and slater-b-region for the beta spin.


next up previous contents index
Next: Keywords for Periodic Electrostatic Up: Keywords for Module ODFT Previous: Keywords for Module ODFT   Contents   Index
TURBOMOLE M