Questions tagged [hartree-fock]

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1answer
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Hartree-Fock Hydrogen Basis Functions

I'm interested in running Hartree-Fock calculations on single atoms for a project, and I was trying to find more information about how to actually run them instead of just derivations of equations. ...
7
votes
0answers
441 views

DIIS method to accelerate SCF convergence for stretched geometries

I am implementing from scratch an Hartree-Fock calculation in the STO-3G basis set to perform Born-Oppenheimer molecular dynamics. I have a Restricted Hartree-Fock procedure that can reproduce very ...
3
votes
1answer
269 views

Suggest methods and basis sets for a variety of systems [closed]

Please help me with any/all of the cases below. In the following cases, the named method and basis set are not suitable for the chemical systems. Why aren't they? Could you suggest a suitable method/...
1
vote
0answers
72 views

Hatree-Fock, reasons for convergence/ non-convergence

I'm new here so please forgive me if I lack proper stack exchange etiquette. So, I was wondering if anyone here could provide insight on a problem that I am running into with with a Hartree-Fock ...
5
votes
1answer
444 views

Implementing simple atom model using density functional theory (DFT)

I am trying to write computer code which will find the energy and density function for a atom with Z protons and N electrons. I am working in 1D for simplicity and would like to make the overall code ...
10
votes
3answers
886 views

Why does iteratively solving the Hartree-Fock equations result in convergence?

In the Hartree-Fock self-consistent field method of solving the time-independent electronic Schroedinger equation, we seek to minimize the ground state energy, $E_{0}$, of a system of electrons in an ...
7
votes
2answers
1k views

How to choose a basis set for ab-initio evaluations ?

How do I pick a basis set for an ab-initio Hartree-Fock evaluation ? In other words, what are the important characteristics of a basis set so that a proper choice can be made ?
14
votes
3answers
408 views

Is Hartree-Fock always a good approximation for molecular geometries and no bond breaking ?

Are there cases where Hartree-Fock is not a good approximation to compute equilibrium geometry when the molecule is in a non bond-breaking condition?