SCF always not converged in molecule that has ionic interaction (running QMMM)

Linda Sundarti linda... at gmail.com
Wed May 13 17:58:05 UTC 2015


Hello everybody..
I have a problem when running my model in QMMM. 
My model consist of two molecule that connected by ionic interaction, 
whereas I have used LSD parameter in my file input. 
This is some part of my file input : 

 &DFT
    BASIS_SET_FILE_NAME gth_basis_sets
    POTENTIAL_FILE_NAME gth_potentials
    LSD
    &MGRID
      CUTOFF 500
      REL_CUTOFF 50
    &END MGRID
    &QS
        EPS_DEFAULT 1.0E-12
      WF_INTERPOLATION PS
      EXTRAPOLATION_ORDER 3
    &END QS
   &SCF
      SCF_GUESS RANDOM
      &OT ON
        MINIMIZER DIIS
      &END OT
      &PRINT
        &RESTART OFF
        &END
      &END
    &END SCF

Please help me...
Thanks...
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