What Are Integral Centers in Hartree Fock Theory?

  • Thread starter Thread starter greisen
  • Start date Start date
  • Tags Tags
    Integral
AI Thread Summary
Integral centers in Hartree Fock theory refer to the coordinates of atoms when calculating electron integrals, particularly in the context of Gaussian functions. The term "center" typically indicates the location of the atomic orbitals involved in the integrals, such as in two-electron integrals between different atoms A and B. In contrast, when using Slater functions, the concept of "center" may not strictly correspond to atomic coordinates. The discussion highlights the importance of understanding how these centers are defined based on the type of basis functions used in the calculations. Clarifying the interpretation of centers is crucial for accurate computations in quantum chemistry.
greisen
Messages
75
Reaction score
0
Hi,

I am looking at the integrals in HF - I am a little puzzled about the use of the word center.

F.ex. two electron integrals on different center - it that electron belonging to different atom A and B?

Than it mentions three- and four center - how to interpreted center?

Thanks in advance

best regards
 
Physics news on Phys.org
Hi,

I guess that centers are often atom coordinates when using gaussian functions but it is not necessary atomic coordinates when using Slater functions?
 

Thread 'Prove that evolution is constant (Provide at least two arguments to support your position)'

I don't get how to argue it. i can prove: evolution is the ability to adapt, whether it's progression or regression from some point of view, so if evolution is not constant then animal generations couldn`t stay alive for a big amount of time because when climate is changing this generations die. but they dont. so evolution is constant. but its not an argument, right? how to fing arguments when i only prove it.. analytically, i guess it called that (this is indirectly related to biology, im...
View full post »

Similar threads

I Hartree-Fock: Feynman diagrams vs perturbation theory
Replies
9
Views
3K
What is Hartree-Fock Theory and How Can I Understand It?
Replies
2
Views
358
A Numerical Hartree Fock with Finite Difference Matrices for Helium
Replies
4
Views
2K
I Hartree Fock v.s. Configuration Interaction
Replies
2
Views
2K
A Restricted Open Shell Hartree Fock Method
Replies
1
Views
1K
"Ground" and "Center Tapped" Power Transformer Secondary in guitar amp
Replies
6
Views
3K
What are the key concepts and abbreviations related to DFT and HF theory?
Replies
1
Views
2K
Equations of motion of a point sliding on a line of arbitrary shape
Replies
30
Views
2K
I Group Theory Appearing in Griffith's Elementary Particles (2nd Ed.)
Replies
20
Views
2K
Admissions Comments on PhD Statement of Purpose
Replies
6
Views
2K

Hot Threads

Recent Insights

Back
Top