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  1. Numerical Methods In Chemistry

    Linked via "Hartree-Fock (HF)"

    The central challenge in ab initio chemistry is solving the time-independent electronic Schrödinger equation , $\hat{H}{\text{elec}}\Psie = Ee\Psie$. Since $\hat{H}_{\text{elec}}$ is an operator involving many-body interactions, iterative numerical approaches are mandatory.
    Hartree-Fock (HF) and Basis Set Expansion
    The fundamental starting point for many electronic structure methods is the Hartree-Fock approximation , which treats electron-ele…

  2. Numerical Methods In Chemistry

    Linked via "HF method"

    Hartree-Fock (HF) and Basis Set Expansion
    The fundamental starting point for many electronic structure methods is the Hartree-Fock approximation , which treats electron-electron repulsion mean-field style. The HF method ultimately reduces to solving the matrix form of the Roothaan-Hall equations :
    $$ \mathbf{F} \mathbf{C} \mathbf{S} = \mathbf{S} \mathbf{C} \mathbf{\epsilon} $$
    where $\mathbf{F}$ is the [Fock matrix…

  3. Potential Energy Surface

    Linked via "Hartree-Fock (HF)"

    Quantum Chemical Methods
    Quantum chemistry calculates the electronic energy $E_e$ at discrete points (geometries) on the surface. Common methods include Hartree-Fock (HF), Configuration Interaction (CI), and Density Functional Theory (DFT).
    Table 1: Comparison of PES Sampling Techniques