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Self Consistent Fielf (SCF) Procedure

Jeff Tejada Peralta

The Self-Consistent Field (SCF) Procedure is a method used to approximate the electronic structure in mean-field electronic structure methods. The SCF procedure is often used interchangeably with the Hartree-Fock method, even though they are different. In SCF methods, electrons are treated as statistically independent and only interact with some mean field generated by all other electrons.

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SMILES

Younghwan Kim

SMILES (Simplified Molecular Input Line Entry System) is a line notation for encoding the structure of a molecule as a short ASCII string. It is widely used in cheminformatics and chemical databases for representing molecular graphs in a compact, human-readable form that can be parsed and used for chemical computations and searching.

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Slater Determinant

Francisco Lizano

A Slater determinant is an antisymmetric orbital product that approximates the wave function of many-electron systems. When performing the Hartree-Fock method, the energy of the wave function is minimized to get the Hartree-Fock orbitals. The antisymmetric orbital product wave function treats the electrons as independent, uncorrelated particles that only feel a Coulomb repulsion from the average position of all the electrons.

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