charge constrain DDAPC=Mulliken?

YE-FEI LI godb... at gmail.com
Sat Jan 5 18:10:22 CET 2013


Hello all:
    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?
Thanks.
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