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TURBOMOLE Modules => Riper => Topic started by: paras18 on March 27, 2023, 12:38:32 PM

Title: how to perform MO population analysis on rttddft calculations
Post by: paras18 on March 27, 2023, 12:38:32 PM

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

Title: Re: how to perform MO population analysis on rttddft calculations
Post by: turbomaster 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