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

In summary, the conversation is about the difference between DFT (Density Functional Theory) and TD-DFT (Time-Dependent Density Functional Theory) and their use in measuring electronic absorption spectra. The terms were not defined and a request for reading material was made.
  • #1
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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  • #2
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.
 
  • #3
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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1. What is DFT in Gaussian 09 software?

DFT stands for Density Functional Theory. It is a computational method used in Gaussian 09 software to calculate the electronic structure and properties of molecules and solids.

2. What is TD-DFT in Gaussian 09 software?

TD-DFT stands for Time-Dependent Density Functional Theory. It is an extension of DFT that also takes into account the time-dependent behavior of electrons in a system.

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

The main difference between DFT and TD-DFT is that DFT only considers the ground state electronic structure of a system, while TD-DFT also takes into account the excited states and their time-dependent behavior.

4. Which method should I use for my calculations, DFT or TD-DFT?

The method you should use depends on the specific properties you are interested in calculating. DFT is more suitable for ground state properties, while TD-DFT is better for studying excited states and their dynamics. You may also need to consider the size and complexity of your system, as well as the availability of computational resources.

5. Are there any limitations to using DFT or TD-DFT in Gaussian 09 software?

Like any computational method, DFT and TD-DFT have their own limitations. They may not accurately describe systems with strong electron correlation or highly delocalized electrons. It is important to carefully consider the appropriateness of these methods for your specific system and properties of interest.

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