Questions tagged [hartree-fock]

For questions about solving the Hartree-Fock equations, a mean-field approximation to the Schrödinger equation for many-electron systems. Questions can relate to convergence properties of this approach or implementation details for the iterative procedure.

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Convergence of the Roothaan-Hall equations

Suppose that we are given a time-independent quantum mechanical system whose wavefunction depends on three space coordinates. Let $F$ be the Fock operator of the system. Suppose also that we have a ...
tohoyn's user avatar
  • 331
3 votes
1 answer
160 views

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. ...
HiddenBabel's user avatar
8 votes
0 answers
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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 ...
user avatar
3 votes
1 answer
327 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/...
ARaf's user avatar
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1 vote
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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 ...
normal person's user avatar
6 votes
1 answer
526 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 ...
joshlk's user avatar
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11 votes
3 answers
1k 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 ...
James Womack's user avatar
9 votes
2 answers
2k 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 ?
Stefano Borini's user avatar
14 votes
3 answers
705 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?
Stefano Borini's user avatar