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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… 
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Related topics

Related topics

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

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2017
2017
Spin Summations
In addition to tensor contractions, one of the most pronounced computational bottlenecks in the nonorthogonally spin-adapted… 
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… 
2010
2010
General Hartree–Fock method and symmetry breaking in quantum dots
2009
2009
Applications de la Chimie Quantique à la Spectroscopie : Molécules, Complexes de Van der Waals, Molécules piégées
J'ai decrit dans ce memoire mes activites de chercheur aussi bien a Tomsk, avant 2003, successivement a l'Universite d'Etat de… 
2004
2004
Stretched chemical bonds in Si6H6: a transition from ring currents to localized π-electrons?
2002
2002
Relativistic effects on magnetic circular dichroism studied by GUHF/SECI method
1990
1990
Unrestricted Hartree-Fock-Roothaan Calculations of GeometricalParameters of (Z)-CH 3 CH=NO' and (E)-CH 3 CH=NO' IminoxyRadicals
Equilibrium geometrical configurations of (Z)-CH3CH=NO·· and (E)-CH3CH=NO' radicals were estimated at UHF/6-31G* level… 
Highly Cited
1986
Highly Cited
1986
Deceptive convergence in Møller-Plesset perturbation energies
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… 
1976
1976
Unrestricted Hartree-Fock Studies on the Dimerization Reactions of the Carbenes CH2, CHF and CF2
UHF theoretical analyses are carried out on the olefin forming dimerization reactions of the carbenes CH2 , CHF and CF,. It is… 
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