NTOs from TDDFT

Questions
#1

Dear Qchem user and support,

I performed SOC-TDDFT calculations and how to plot the NTO pairs generated in molden format; I have a file name TDA.singlet.1, which contains both hole and particle ??,

#2

I would guess that the hole/particle are printed with negative/positive eigenvalues in the Molden file.

Do you want to share the input file?

#3

sure sir , Here is my input

$molecule
read opt-S0.txt
$end

$rem
jobtype sp
METHOD wB97X-D
BASIS 6-31+G(d,p)
max_scf_cycles 200
SCF_CONVERGENCE 8
THRESH 12
INCDFT FALSE
PRINT_GENERAL_BASIS TRUE
PRINT_ORBITALS 10
RPA FALSE
CIS_N_ROOTS 8
CIS_SINGLETS TRUE
CIS_TRIPLETS TRUE
CALC_SOC TRUE
NTO_PAIRS 2
$end

#4

What you can do is add the two keywords

$rem
…
state_analysis true
molden_format true
$end

Then it goes via the libwfa module and produces the NTOs in the plots directory.

For example this produces the file T_3_nto.mo, which contains the NTOs for T_3. The hole NTOs are the ones with negative eigenvalues (Ene) and the electron NTOs are the ones with positive eigenvalues.

Or are you just talking about how to interpret the file you already have?

-Felix

#5

Yes sir,I’m already having that file ,i need to interpret

#6

Ok! I can show you if you post the file.

#7

Sir ,i couldn’t find any attachment here, even i couldn’t able to create a preformatted text due to limited words ,is there any way to post the file

#8

with CIS_AMPL_ANAL=TRUE, the NTOs that are produced in MolDen format have the singular values listed, with positive values corresponding to the particle (virtual space) and negative values corresponding to the hole (occupied space).