The hartree-fock tag has no wiki summary.
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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 ...
6
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3answers
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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
1answer
224 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 ?
12
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3answers
238 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?
