====== Npsi for LF calculations ======
;;#
asked by [[mailto:saki_imada@kit.ac.jp|Saki IMADA]] (2024/10/13 13:29)
;;#
== ==
<WRAP center box 100%>
Dear Developers,

When I include ligand-to-metal charge transfer effects, how do I choose the number of the ground state wave function, Npsi?
For example, for a 3d0 system with 2 configurations, 3d0 and 3d1L(-1), should I add the Npsi of the 3d1L(-1) to the Npsi(=1) of the 3d0?  

I found descriptions such as "the ground-state wave function is a linear combination of the possible configurations..." (for example, doi.org/10.1021/acs.jpcb.5b04133).

I think it might depend on the energy difference, delta, between 3d0 and 3d1L(-1)...

I appreciate any help you can provide.

Best regards, Saki
</WRAP>

~~DISCUSSION|Answers~~