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

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SUMMARY

The discussion clarifies the distinction between Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) as utilized in Gaussian 09 software. DFT is primarily used for calculating the ground state properties of many-body systems, while TD-DFT extends this framework to analyze excited states, making it essential for measuring electronic absorption spectra. Users leverage TD-DFT when investigating the dynamic response of electronic systems to external perturbations, such as light absorption. Understanding these differences is crucial for accurate computational modeling in quantum chemistry.

PREREQUISITES
  • Familiarity with Density Functional Theory (DFT)
  • Understanding of Time-Dependent Density Functional Theory (TD-DFT)
  • Basic knowledge of Gaussian 09 software
  • Concepts of electronic absorption spectra
NEXT STEPS
  • Explore Gaussian 09 documentation on DFT and TD-DFT implementations
  • Study the mathematical foundations of Time-Dependent Density Functional Theory
  • Learn about the application of TD-DFT in predicting electronic absorption spectra
  • Investigate case studies using TD-DFT for excited state calculations
USEFUL FOR

Researchers in computational chemistry, quantum chemists, and students studying electronic properties of materials will benefit from this discussion.

EL AALLAOUI Najla
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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
 
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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:
 
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