[CP2K-user] [CP2K:16540] & BS and RESP

Gayathri Vijayakumar gayathrivijay12 at gmail.com
Tue Feb 1 14:13:53 UTC 2022

Hello cp2k users

My geometry with a transition metal converged smoothly when I *did not 
impose *the oxidation state through &BS section for the metal ion. Then, I 
did the RESP fitting to determine the partial charges on all the atoms in 
the system. 
As a next step,  I introduced &BS section for the metal ion and now the SCF 
is struggling to converge after a few smooth iterations. 

I would like to know whether its mandatory to provide the oxidation state 
of a particular species through &BS section for the initial guess? I ask 
this because in one of threads,  it was mentioned that there is no 
guarantee that the electronic configurations will converge to what you 
expect after the SCF calculation. 

Thanking you. 

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