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Bookmark or Share- Basis Set Exchange (BSE)The Basis Set Exchange is developed as a collaboration between the Molecular Sciences Software Institute (MolSSI) and the Pacific Northwest National Lab/Environmental Molecular Sciences Laboratory (PNNL/EMSL)
- MODERN ELECTRONIC STRUCTURE THEORY: Basis Sets - MIT OpenCourseWareTo use a particular basis set, we just need to specify the name of the basis set and then the computer goes through and picks the correct AOs for every atom in our molecule. Depending on the problem at hand and the accuracy desired we need to consider three important aspects of the AO basis set. Single, Double, Triple, Quadruple Zeta Basis Sets
- 11.2: Gaussian Basis Sets - Chemistry LibreTextsA basis set in theoretical and computational chemistry is a set of functions (called basis functions) which are combined in linear combinations (generally as part of a quantum chemical calculation) to create molecular orbitals.
- Basis Sets in Quantum Chemistry C. David Sherrill - gatech.eduGenerically, a basis set is a collection of vectors which spans (defines) a space in which a problem is solved. ˆi, ˆj, ˆk define a Cartesian, 3D linear vector space. In quantum chemistry, the “basis set” usually refers to the set of (nonorthogonal) one-particle functions used to build molecular orbitals.
- An Introduction and Overview of Basis Sets for Molecular and Solid ...One-electron wave functions for electrons, in the form of molecular orbitals for molecules and bands for solids, form the basis for all the generally applicable computational methods for describing the electronic structure of molecules and solids. Download chapter PDF.
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