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Basis set (chemistry)

Known as: Basis set, Basis sets used in computational chemistry, Polarization function 
A basis set in theoretical and computational chemistry is a set of functions (called basis functions) which are combined in linear combinations… 
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Related topics

Related topics

38 relations
ADF InfoAb initio quantum chemistry methodsBasis functionCASTEP

Broader (1)

Computational chemistry

Papers overview

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Highly Cited
2008
Highly Cited
2008
Relativistic, QED, and finite nuclear mass corrections for low-lying states of Li and Be +
Accurate results for nonrelativistic energy, relativistic, QED, and finite nuclear mass corrections are obtained for $2^1S_{1/2… 
Highly Cited
1999
Highly Cited
1999
Ab Initio Determination of Reversible Potentials and Activation Energies for Outer-Sphere Oxygen Reduction to Water and the Reverse Oxidation Reaction
The outer-sphere reduction of oxygen to water according to O2(g) + 4H+(aq) + 4e- → 2H2O(l) (1) and its reverse reaction are… 
Highly Cited
1993
Highly Cited
1993
Determination of an improved intermolecular global potential energy surface for Ar–H2O from vibration–rotation–tunneling spectroscopy
A new highly accurate and detailed intermolecular potential surface for Ar–H2O is derived by a direct nonlinear least squares fit… 
Highly Cited
1992
Highly Cited
1992
Ab initio studies of the water dimer using large basis sets: The structure and thermodynamic energies
Ab initio calculations with various large basis sets have been performed on the water dimer in order to study the structure… 
Highly Cited
1987
Highly Cited
1987
The impact of higher polarization functions of second-order dispersion energy. Partial wave expansion and damping phenomenon for He2☆
Highly Cited
1981
Highly Cited
1981
The choice of Gaussian basis sets for molecular electronic structure calculations
The choice of Gaussian type basis sets for electronic structure calculations of molecules is discussed in detail for treatments… 
Highly Cited
1978
Highly Cited
1978
Theoretical determination of molecular structure and conformation. I. The role of basis set and correlation effects in calculations on hydrogen peroxide
Equilibrium structure and barriers to internal rotation of hydrogen peroxide have been accurately determined with the Hartree… 
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… 
Highly Cited
1977
Highly Cited
1977
Feshbach projection operator calculation of the potential energy surfaces and autoionization lifetimes for He(2 3S) –H and He(2 3S) –H2
A new technique has been developed for calculating potential energy surfaces and widths for autoionizing molecular systems. The… 
Highly Cited
1976
Highly Cited
1976
Electron correlation in small metal clusters. Application of a theory of self‐consistent electron pairs to the Be4 system
A knowledge of the properties of small metal particles is essential to the understanding of catalysis on a molecular level. In… 
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