[CP2K-user] [CP2K:19897] TD-DFT coefficients meaning

mshakiba.k...@gmail.com mshakiba.kerman.iran at gmail.com
Tue Feb 13 15:08:06 UTC 2024


Dear CP2K developers,

I wanted to ask about the meaning of the TD-DFT coefficients as printed in 
CP2K. Are those the coefficients of individual determinants or the 
coefficients somehow related to the spin-adapted functions (configuration 
state functions)? 

Thank you in advance.

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