How to obtain properties related to simulation time in RT-TDDFT job

How To
#1

Dear all,

I noticed that in some references they use real-time TDDFT method to study dynamic electron-hole distribution after excitation. Hence, I tried this function with keywords below and it works.

So I wonder if there is any keywords or scripts can help me to get various properties related to simulation time, such as population number on different fragments, electron-hole distribution, etc.

Thank you for advice!

$rem
METHOD PBE0
BASIS def2-SVP
SCF_MAX_CYCLES 128
CIS_N_ROOTS 5
CIS_MAX_CYCLES 128
TDKS true
PURECART 2222
SCF_CONVERGENCE 7
$end

$tdks
DT 0.05
MAXITER 1000
PROPAGATOR MMUT
FIELD_VECTOR 1 1 1
FIELD_TYPE delta
FIELD_AMP 0.001 # Just try
FIELD_FREQUENCY 0.001 # Just try
$end

#2

Right now the TDKS module (which is relatively new in Q-Chem) is implemented for spectroscopy, i.e., computing a broadband spectrum from the Fourier transform of the dipole moment. Analysis of the time-dependent density is a planned feature (there have been other requests) but I can’t give you a definite timeline.