[molpro-user] Mulliken Spin Population

[tapang at barc.gov.in]

Dear MOLPRO-Users,

I have been trying to get the Mulliken SPIN
population on different atoms in an open-shell
molecule using UKS,B3LYP method. I used following
options to obtain SPIN polulations:

{uks,b3lyp;shift,-0.3,-0.3;orbital,2200.2}
{pop,density,record=2200.2,type=spin}

However, I am always getting population anlysis
results in terms of charge density instead of
spin density.

Would anybody please let me know how to get atomic
spin population?

With thanks,

Tapan Ghanty


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