Author Topic: how to perform MO population analysis on rttddft calculations  (Read 3532 times)

paras18

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I have performed rttddft calculations on a molecular system and I want to see any population transfer between two states of the system, is there any way I can see the propagation of the population in the system ? couldn't figure out a way yet

turbomaster

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Re: how to perform MO population analysis on rttddft calculations
« Reply #1 on: July 09, 2023, 12:06:42 PM »
Dear paras18,

there are no two states in the rttddft calculations, since you always propagate the ground state density.

Best Wishes

Marek