For expert users

 
Options for the conjugate-gradient algorithm for the computation of the correction potential: rms-convergence (conj-grad conv=1.d-7), maxium 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 R_F    Δ_F
0…R_F - Δ_F : basis-set correction potential
R_F - Δ_F…R_F + Δ_F : smooth region
R_F + Δ_F… + ∞ : asymptotic correction
Defaults: R_F = 10, Δ_F = 0.5

slater-region R_N    Δ_N    R'_F    Δ'_F
0…R_N - Δ_N : basis-set Slater potential
R_N - Δ_N…R_N + Δ_N : smoothing region
R_N + Δ_N…R'_F - Δ'_F : numerical Slater
R'_F - Δ'_F…R'_F + Δ'_F : smoothing region
R'_F + Δ'_F… + ∞ : asymptotic Slater
Note: R'_F - Δ'_F≤R_F - Δ_F
Defaults: R_N = 7, Δ_N = 0.5, R'_F = 10, Δ'_F = 0.5
Use correct-b-region and slater-b-region for the beta spin.