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Unrestricted Hartree–Fock

Known as: Pople-Nesbet equations, Unrestricted Hartree-Fock 
Unrestricted Hartree–Fock (UHF) theory is the most common molecular orbital method for open shell molecules where the number of electrons of each… Expand
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Related topics

Related topics

13 relations
Ab initio quantum chemistry methodsFragment molecular orbitalGAMESS (US)Gaussian (software)
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Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2016
2016
Noether theorems and higher derivatives
A simple proof of Noether’s first theorem involves the promotion of a constant symmetry parameter ǫ to an arbitrary function of… Expand
2015
2015
Spin contamination analogy, Kramers pairs symmetry and spin density representations at the 2-component unrestricted Hartree-Fock level of theory
Abstract “Kramers pairs symmetry breaking” is evaluated at the 2-component (2c) Kramers unrestricted and/or general complex… Expand
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2008
2008
Spin-projected unrestricted Hartree-Fock ground states for harmonic quantum dots
We report the results for the ground state energies and wave functions obtained by projecting spatially unrestricted Hartree-Fock… Expand
  • table II
  • table I
  • table III
  • figure 1
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2005
2005
The electronic structure of oriented poly[2-methoxy-5-(2’-ethyl-hexyloxy)- 1,4-phenylene-vinylene]
Poly[2-methoxy-5-(2’-ethyl-hexyloxy)-1,4-phenylene-vinylene] (MEH-PPV) adopts a preferential orientation on indium tin oxide… Expand
2005
2005
Benchmark correlation energies for small molecules
We present estimates of the exact correlation energies for 56 small molecules whose experimental atomization energies are known… Expand
  • table 1
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Highly Cited
2001
Highly Cited
2001
Implementation of analytical Hartree-Fock gradients for periodic systems
Abstract We describe the implementation of analytical Hartree–Fock gradients for periodic systems in the code CRYSTAL… Expand
  • table I
1999
1999
Born effective charge reversal and metallic threshold state at a band insulator-Mott insulator transition
Abstract:We study the quantum phase transition between a band (“ionic”) insulator and a Mott-Hubbard insulator, realized at a… Expand
Highly Cited
1997
Highly Cited
1997
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
For the molecules Be2, F2, and P2 of Table I, the unrestricted Hartree-Fock solution breaks the singlet spin symmetry, even… Expand
1978
1978
Orbital interactions in anti- and syn- tricyclooctadienes and their homoderivatives
Photoelectron spectroscopy and molecular orbital calculations of the Extended Hückel, MINDO/3 and STO-3G Hartree-Fock type have… Expand
1973
1973
Comments on the use of unrestricted hartree—fock theory in orbital energy crossing
Abstract Curve crossing in a simple two-electron two-orbital model is considered. It is shown that the spin density wave (SDW… Expand
  • table 4
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