charge constrain DDAPC=Mulliken?
godb... at gmail.com
Sat Jan 5 18:10:22 CET 2013
These day I tend to apply some constrain on charge density in QS. I
found there are feveral method applied in CP2K. What I am most interested
is DDAPC constrain. I read the reference, it is said that DDAPC is to
project the plave wave into atomic center gaussian orbital, and the atomic
orbital is linear combination of gaussians. In CP2K, the basis set is exact
gaussian. Thus, does this mean the DDAPC constrain is exact the same thing
with mulliken charge constrain?
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