FAQ

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)
Wikipedia

Topic mentions per year

Topic mentions per year

2002-2016
01220022016

Related topics

Related topics

13 relations
Ab initio quantum chemistry methodsFragment molecular orbitalGAMESSGaussian
(More)

Related mentions per year

Related mentions per year

1950-2018
1960198020002020
Unrestricted Hartree–Fock
Gaussian
Ab initio quantum chemistry methods
Hartree–Fock method
Spartan
Open shell

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2017
2017
The electronic structure of oriented poly [2-methoxy-5-(2â•Ž-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… (More)
  • figure 1
  • figure 2
  • figure 4
  • figure 3
  • figure 5
Is this relevant?
2016
2016
Unrestricted Hartree-Fock-Roothaan Calculations of Geometrical Parameters of (Z)-CH3CH=NO' and (E)-CH3CH=NO' Iminoxy Radicals
  • 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)
  • table I
  • figure 2
Is this relevant?
2015
2015
Recent Advances in Electronic Structure Theory
The efficient and accurate description of the electronic structure of strongly correlated systems is still a largely unsolved… (More)
  • figure 1
Is this relevant?
2014
2014
The Multiconfigurational Self-Consistent-Field Method
These notes describe the multiconfigurational self-consistent-field (MCSCF) method, which is a general approach for describing… (More)
Is this relevant?
2012
2012
Simplified Non-Empirical Unrestricted Hartree-Fock Approximation (SUHF) for the Calculation of Electronic Ground State Properties of Molecules with Closed and Open Valence Shells. II. Diatomic…
A comparison of numerical Simplified Unrestricted Hartree-Fock (SUHF) results (electronic ground state configurations, total… (More)
  • table 1
  • table 2
  • table 3
  • table 4
  • table 5
Is this relevant?
2012
2012
Simplified Non-Empirical Unrestricted Hartree-Fock Approximation (SUHF) for the Calculation of Electronic Ground State Properties of Molecules with Closed and Open Valence Shells. I. Method
Focusing on relative stabilities of electronic states with different spin multiplicities of polyatomic molecules, a simplified… (More)
Is this relevant?
Review
2007
Review
2007
Symmetry breaking and quantum correlations
Investigations of emergent symmetry breaking phenomena occurring in small finite-size systems are reviewed, with a focus on the… (More)
  • figure 1
  • figure 2
  • figure 3
  • figure 4
  • figure 5
Is this relevant?
2004
2004
Exact broken-symmetry states and Hartree–Fock solutions for quantum dots at high magnetic fields
Wigner molecules formed at high magnetic fields in circular and elliptic quantum dots are studied by exact diagonalization (ED… (More)
  • figure 1
  • figure 2
  • figure 3
  • figure 4
  • figure 5
Is this relevant?
2003
2003
Unrestricted Hartree-Fock theory of Wigner crystals
Wigner first predicted that a system of electrons in a uniform potential would crystallize at low densities. Localizing electrons… (More)
  • figure 1
  • figure 3
  • figure 2
  • figure 4
  • figure 5
Is this relevant?
2002
2002
Structure and Spin-State Energetics of an Iron Porphyrin Model: An Assessment of Theoretical Methods
The ability of unrestricted Hartree–Fock (UHF), Møller–Plesset (MP2), density functional theory (DFT), and hybrid density… (More)
  • figure 1
  • figure 2
  • table I
  • table II
  • table III
Is this relevant?