All electron - QWalk/mainline GitHub Wiki

Brief

In the .basis file, change so each BASIS section has something like the following (for carbon):

 BASIS { 
 C
 AOSPLINE
 cusp -6
 spacing .0001
 cusp_matching 0.1

In VMC and DMC, use the keyword

dynamics { UNR }.

Details

You may wish to play with the matching radius cusp_matching. The optimal value depends somewhat on your basis set and the atom. One way to do this is by performing several Slater-only calculations with different cusp_matching, fitting sigma as a function of cusp_matching to a cubic curve, and using the minimum. This probably only has to be done for the isolated atom.

Some example optimal cusp_matching radii with cc-pVTZ quality basis:

  • Be 0.14
  • C 0.31
  • Na 0.26