Coming up with initial SCF guesses

James Dean jrd... at pitt.edu
Tue Aug 14 00:29:00 CEST 2018


Hi,

I was reading the documentation, and noticed that there are a variety of 
methods that can be used to come up with the initial density matrix for the 
SCF optimization. Is there a writeup anywhere (not necessarily specific to 
CP2K) that discusses the pro's and con's of the various methods? In 
particular, I'm interested in being able to apply the right guess method to 
the right system, to more-efficiently use CP2K.

Also, I have another question: is the SCF_GUESS keyword applied only to the 
very first SCF step in the very first geometry optimization, or is it 
applied to the first SCF step in every geometry optimization step?

Thank you!
James Dean
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