Basis sets used in computational chemistry | Wikipedia audio article
Channel: wikipedia tts
Date: 2019-02-18

This is an audio version of the Wikipedia Article:
https://en.wikipedia.org/wiki/Basis_set_(chemistry)


00:01:04 1 Introduction
00:05:21 2 Minimal basis sets
00:06:16 3 Split-valence basis sets
00:07:17 3.1 Pople basis sets
00:10:00 4 Correlation-consistent basis sets
00:13:21 5 Polarization-consistent basis sets
00:14:14 6 Karlsruhe basis sets
00:15:16 7 Completeness-optimized basis sets
00:16:38 8 Plane-wave basis sets
00:17:49 9 Real-space basis sets
00:21:02 10 See also
00:22:05 11 References



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SUMMARY
=======
A basis set in theoretical and computational chemistry is a set of functions (called basis functions) that is used to represent the electronic wave function in the Hartree–Fock method or density-functional theory in order to turn the partial differential equations of the model into algebraic equations suitable for efficient implementation on a computer.
The use of basis sets is equivalent to the use of an approximate resolution of the identity. The single-particle states (molecular orbitals) are then expressed as linear combinations of the basis functions.
The basis set can either be composed of atomic orbitals (yielding the linear combination of atomic orbitals approach), which is the usual choice within the quantum chemistry community, or plane waves which are typically used within the solid state community. Several types of atomic orbitals can be used: Gaussian-type orbitals, Slater-type orbitals, or numerical atomic orbitals. Out of the three, Gaussian-type orbitals are by far the most often used, as they allow efficient implementations of Post-Hartree–Fock methods.