Caculating SAB overlap of two Kohn-Sham determinants

In summary, the SAB overlap of two Kohn-Sham determinants is a measure used in computational chemistry to determine the similarity or difference between two electronic states in a molecule. It is calculated by integrating the product of the two wavefunctions over all space and can provide information about the electronic structure and properties of molecules. However, it has limitations in that it only considers spatial overlap and may be affected by the basis set and computational methods. The SAB overlap is commonly used in density functional theory calculations for analysis and interpretation, as well as in the study of chemical reactions and reaction mechanisms.
  • #1
limorsj
6
0
Hello,

I would like to implement SAB=<psiA|psiB>which is the overlap of two Kohn-Sham determinants (psiA and psiB are two matrices containing each the molecular orbitals coefficients). Can anybody help me with this calculation? For case of SAA and SBB it is required to get the value 1 (perfect overlap for the same matrix...which is actually the probability of finding the electron somewhere),

Thank you!
 
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  • #2
I'm sorry you are not finding help at the moment. Is there any additional information you can share with us?
 

1. What is the purpose of calculating the SAB overlap of two Kohn-Sham determinants?

The SAB overlap of two Kohn-Sham determinants is used to quantify the similarity or difference between two electronic states in a molecule. It is an important measure in computational chemistry and can provide insights into the electronic structure and properties of molecules.

2. How is the SAB overlap of two Kohn-Sham determinants calculated?

The SAB overlap is calculated by integrating the product of the two wavefunctions of the Kohn-Sham determinants over all space. This integral represents the degree of spatial overlap between the two electronic states.

3. What information can be obtained from the SAB overlap calculation?

The SAB overlap can provide information about the bonding and anti-bonding character of the electronic states, as well as the spatial extent and distribution of the electrons. It can also be used to determine the degree of delocalization or localization of electrons in a molecule.

4. Are there any limitations to the SAB overlap calculation?

One limitation is that the SAB overlap only considers the spatial overlap between the two electronic states and does not take into account their relative energies. Additionally, the accuracy of the calculation may be affected by the basis set and computational methods used.

5. How is the SAB overlap used in practical applications?

The SAB overlap is commonly used in density functional theory (DFT) calculations to analyze and interpret the results. It can also be used to compare different electronic states in a molecule and determine their relative stability. Additionally, the SAB overlap is used in the study of chemical reactions and reaction mechanisms.

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