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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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Papers overview

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2017
2017
The past several years have seen renewed interest in the use of symmetry-projected Hartree-Fock for the description of strong… 
2017
2017
In addition to tensor contractions, one of the most pronounced computational bottlenecks in the nonorthogonally spin-adapted… 
2016
2016
A simple proof of Noether’s first theorem involves the promotion of a constant symmetry parameter ǫ to an arbitrary function of… 
2011
2011
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
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
1978
1978
Photoelectron spectroscopy and molecular orbital calculations of the Extended Hückel, MINDO/3 and STO-3G Hartree-Fock type have… 
1976
1976
UHF theoretical analyses are carried out on the olefin forming dimerization reactions of the carbenes CH2 , CHF and CF,. It is…