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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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Papers overview

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2016
2016
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
Abstract “Kramers pairs symmetry breaking” is evaluated at the 2-component (2c) Kramers unrestricted and/or general complex… Expand
  • figure 1
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2008
2008
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
Poly[2-methoxy-5-(2’-ethyl-hexyloxy)-1,4-phenylene-vinylene] (MEH-PPV) adopts a preferential orientation on indium tin oxide… Expand
2005
2005
We present estimates of the exact correlation energies for 56 small molecules whose experimental atomization energies are known… Expand
  • table 1
  • table 2
Highly Cited
2001
Highly Cited
2001
Abstract We describe the implementation of analytical Hartree–Fock gradients for periodic systems in the code CRYSTAL… Expand
  • table I
1999
1999
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
For the molecules Be2, F2, and P2 of Table I, the unrestricted Hartree-Fock solution breaks the singlet spin symmetry, even… Expand
1978
1978
Photoelectron spectroscopy and molecular orbital calculations of the Extended Hückel, MINDO/3 and STO-3G Hartree-Fock type have… Expand
1973
1973
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