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Linear combination of atomic orbitals

Known as: Linear combinations of atomic orbitals, LCAO MO Method, LCAO-MO 
A linear combination of atomic orbitals or LCAO is a quantum superposition of atomic orbitals and a technique for calculating molecular orbitals in… 
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Related topics

Related topics

16 relations
Basis functionBasis set (chemistry)CoefficientComputational chemistry

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2011
2011
Mathematical aspects of the LCAO MO first order density function (4): a discussion on the connection of Taylor series expansion of electronic density (TSED) function with the holographic electron…
Taylor series expansion of electronic density (TSED) functions are set up in order to propose them as an alternative description… 
2009
2009
DAMQT: A package for the analysis of electron density in molecules
2003
2003
A theoretical analysis on electronic structure of the (110) surface of TiO2–SnO2 mixed oxide
Highly Cited
1992
Highly Cited
1992
Molecular dynamics and trajectory calculations : the application of an LCAO-LDA scheme for simulatins of cluster-cluster collisions
A simplified LCAO-LDA scheme is presented, which enables to consider the electronic states in the calculation of the forces on… 
1982
1982
Electron Coincidence Spectroscopy: An Introduction to Momentum Space Chemistry
The application of electron coincidence or (e,2e) spectroscopy to obtaining detailed information on the dynamic structure of… 
1980
1980
Hartree—fock—slater-LCAO calculations on [Fe4S4(SH)4]0, 2−,3−: a model for the 4-Fe active site in high potential iron protein and ferredoxin
1980
1980
Anisotropic Compton scattering in LiF using synchrotron radiation
2014 Using synchrotron radiation, the electronic momentum distribution is measured with a 0.15 atomic unit resolution in a LiF… 
Highly Cited
1977
Highly Cited
1977
Self-consistent numerical-basis-set linear-combination-of-atomic-orbitals investigation of the electronic structure and properties of TiS2
A fully-self-consistent numerical-basis-set linear-combination-of-atomic-orbitals calculation of the electronic structure of Ti… 
1967
1967
Structure de bandes d'nergie du chlorure cuivreux
Résumé. 2014 La structure de bandes d’énergie de CuCl est calculée par la méthode des liaisons fortes pour les bandes de valence… 
1966
1966
The electronic structure of chlorine trifluoride: An approximate MO-LCAO-SCF calculation
Calculations have been performed on ClF3 using an approximation scheme previously developed by the author. Only valence shell s… 
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