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