What is the difference between DFT and TD-DFT in Gaussian 09 software?

Join the discussion
Registration is free. Ask a follow-up in this thread, or start your own.
3 replies · 3K views
EL AALLAOUI Najla
Messages
8
Reaction score
0
Homework Statement:: difference between DFT and TDDFT in Gaussian 09 software?
Relevant Equations:: hello , I hope this message finds you well

Please I want to know what is the difference between DFT and time‐dependent density functional theory TD-DFT and why we use it in the measurement of electronic absorption spectra .
Thank you in advance

hello , I hope this message finds you well

Please I want to know what is the difference between DFT and time‐dependent density functional theory TD-DFT and why we use it in the measurement of electronic absorption spectra .
Thank you in advance
 
Physics news on Phys.org
Please define your terms...

EL AALLAOUI Najla said:
Please I want to know what is the difference between DFT and time‐dependent density functional theory TD-DFT and why we use it in the measurement of electronic absorption spectra .
Discrete Fourier Transform? Please link to the reading you have been doing for this question. Thanks.
 
berkeman said:
Please define your terms...Discrete Fourier Transform? Please link to the reading you have been doing for this question. Thanks.
No, Density Functional Theory :smile:
 
Reply
  • Informative
  • Like
Likes   Reactions: vanhees71 and berkeman
In Gaussian 09:

DFT (Density Functional Theory) is used to calculate the ground-state properties of a molecule. It gives information such as:
Optimized geometry
Total energy
HOMO–LUMO energies
Vibrational frequencies
Charge distribution
TDDFT (Time-Dependent Density Functional Theory) is used to calculate the excited-state properties of a molecule. It provides:
Excitation energies
UV–Vis absorption wavelengths
Oscillator strengths
Electronic transitions (e.g., HOMO → LUMO)

In simple words:

DFT tells you how a molecule behaves in its normal (ground) state.
TDDFT tells you what happens when the molecule absorbs light and becomes excited.