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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
Quantum chemical study of reaction mechanism of [4+2]-cycloaddition between 2,3-dimethylbuta-1,3-diene and methyl acrylate
2017
2017
Spin-projected generalized Hartree-Fock method as a polynomial of particle-hole excitations
The past several years have seen renewed interest in the use of symmetry-projected Hartree-Fock for the description of strong… 
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… 
2011
2011
Unrestricted Hartree–Fock Analysis of Sr3-xCaxRu2O7
We investigated the electronic and magnetic structure of Sr 3- x Ca x Ru 2 O 7 (0 ≤ x ≤3) on the basis of the double-layered… 
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
Highly Cited
1986
Highly Cited
1986
Benzyne and related systems: an ab initio molecular orbital approach
Abstract 
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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