Quadrupole Tensor Calculation in TDDFT

Questions
#1

Dear all Qchem users,
Hello, I am currently working on TD-DFT calculations and have been using the “calc dipole” option in the “trans_prop” block to print transition dipole moments (TDM) for each excited state. However, I am now looking to obtain the quadrupole tensor components for some of these excited states.

After reviewing the Q-Chem manual, I couldn’t find an option for calculating quadrupole moments within the TDDFT framework, specifically in the “trans_prop” block. I would like to know if Q-Chem provides an option to print quadrupole tensor components for special excited states in TDDFT.

I would greatly appreciate it if you could provide the appropriate input.
this is my current input file after geometry:

$rem
CIS_N_ROOTS 100
CIS_TRIPLETS false
SET_ITER 50
RPA true
EXCHANGE pbe0
BASIS def2-tzvpp
ECP def2-ecp
MAX_SCF_CYCLES 200
SCF_CONVERGENCE 7

CIS_MOMENTS TRUE
MULTIPOLE_ORDER 2
CIS_AMPL_ANAL TRUE

$end

$trans_prop
calc dipole
$end

#2

If it’s not in the manual then the answer is probably no, though I’m not an expert in the CC code. You can get excited-state multipole moments at the CIS or TDDFT level by setting CIS_MOMENTS = TRUE.

1 Like
#3

thanks for your comment.