Gas phase geometry optimization using wavelet - warning

Ross, Sun sunshou... at yahoo.com.cn
Tue Apr 19 16:41:15 CEST 2011


Hi,
1. POISSON_SOLVER WAVELET: the molecular is on the edge of the box and
this is the problem. Two methods cound handle this, First, use
POISSON_SOLVER MT and use large box; Second, still use WAVELET and add
follow in SUBSYS block:
     &TOPOLOGY
        &CENTER_COORDINATES
        &END
    &END

2. Add follow in the XC block.
      &XC_GRID
         XC_SMOOTH_RHO NN10
         XC_DERIV SPLINE2_SMOOTH
      &END XC_GRID

Regards.



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