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… (More)
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Topic mentions per year

Topic mentions per year

2002-2016
01220022016

Papers overview

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2017
2017
Poly[2-methoxy-5-(2’-ethyl-hexyloxy)-1,4-phenylene-vinylene] (MEH-PPV) adopts a preferential orientation on indium tin oxide… (More)
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2016
2016
  • Marina Yu, Irina D. Morozova
  • 2016
Equilibrium geometrical configurations of (Z)-CH3CH=NO·· and (E)-CH3CH=NO' radicals were estimated at UHF/6-31G* level… (More)
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2015
2015
The efficient and accurate description of the electronic structure of strongly correlated systems is still a largely unsolved… (More)
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2014
2014
These notes describe the multiconfigurational self-consistent-field (MCSCF) method, which is a general approach for describing… (More)
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2012
2012
A comparison of numerical Simplified Unrestricted Hartree-Fock (SUHF) results (electronic ground state configurations, total… (More)
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2012
2012
Focusing on relative stabilities of electronic states with different spin multiplicities of polyatomic molecules, a simplified… (More)
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Review
2007
Review
2007
Investigations of emergent symmetry breaking phenomena occurring in small finite-size systems are reviewed, with a focus on the… (More)
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2004
2004
Wigner molecules formed at high magnetic fields in circular and elliptic quantum dots are studied by exact diagonalization (ED… (More)
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2003
2003
Wigner first predicted that a system of electrons in a uniform potential would crystallize at low densities. Localizing electrons… (More)
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2002
2002
The ability of unrestricted Hartree–Fock (UHF), Møller–Plesset (MP2), density functional theory (DFT), and hybrid density… (More)
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