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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 methods
Fragment molecular orbital
GAMESS (US)
Gaussian (software)
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Papers overview
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2019
2019
Computationally supported neutron scattering study of natural shungite, anthraxolite, and synthetic carbon black
K. Hołderna-Natkaniec
,
E. Sheka
,
+5 authors
Vera A. Popova
2019
Corpus ID: 119189725
A set of sp2 amorphous carbons involving natural mineral shungite carbon and antraxolite as well as two synthetic carbon blacks…
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2016
2016
Noether theorems and higher derivatives
P. Townsend
2016
Corpus ID: 119148758
A simple proof of Noether’s first theorem involves the promotion of a constant symmetry parameter ǫ to an arbitrary function of…
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2010
2010
Physics of interface: Mott insulator barrier sandwiched between two metallic planes
Sanjay Gupta
,
T. Gupta
2010
Corpus ID: 118392588
Theoretical Physics Division, Indian Association for the Cultivation of Sciences, Kolkata, India(Dated: March 22, 2011)We…
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2009
2009
Applications de la Chimie Quantique à la Spectroscopie : Molécules, Complexes de Van der Waals, Molécules piégées
Natalia Zvereva-Loëte
2009
Corpus ID: 101836664
J'ai decrit dans ce memoire mes activites de chercheur aussi bien a Tomsk, avant 2003, successivement a l'Universite d'Etat de…
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2003
2003
Correlation effects in vertical gated quantum dots
B. Szafran
,
S. Bednarek
,
J. Adamowski
2003
Corpus ID: 55233374
The influence of the electron-electron correlation on the electronic properties of vertical gated quantum dots with three…
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1997
1997
Tropospheric Chemistry Of Aromatic Compounds:Evidence For A Rate-determining Addition Of NO3And OH To Substituted Toluenes
E. Bolzacchini
,
M. Bruschi
,
+4 authors
B. Rindone
1997
Corpus ID: 54699038
The OHand the NOs-initiated oxidation of aromatic hydrocarbons are major sinks for these species, observed in high concentrations…
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1991
1991
SEMBLANCA MOLECULAR: REPRESENTACIO n-DIMENSIONAL D'UN CONJUNT DE MOLECULES
Blanca Calabuig
,
Ramon Carbó-Dorca
,
Antonio Martínez
1991
Corpus ID: 129072193
RESUM Es presenta una sbrie de conceptes de semblan~a molecular quhtica i uns procediments associats de cdcul i representacio…
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1990
1990
Unrestricted Hartree-Fock-Roothaan Calculations of GeometricalParameters of (Z)-CH 3 CH=NO' and (E)-CH 3 CH=NO' IminoxyRadicals
M. Balakina
,
M. B. Zuev
,
I. D. Morozova
1990
Corpus ID: 36416591
Equilibrium geometrical configurations of (Z)-CH3CH=NO·· and (E)-CH3CH=NO' radicals were estimated at UHF/6-31G* level…
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1990
1990
ab initio UNRESTRICTED-HARTREE-FOCK STUDIES OF MAGNETIC POLYMERS
李加波
,
唐敖庆
1990
Corpus ID: 102205886
The calculation of the electronic structures of magnetic crystals by means of RHF band theory of closed shell systems is affected…
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1981
1981
An Unrestricted Hartree-Fock Self-consistent Huckel-like Procedure. Application to the Magnetic Properties of Radicals and Metallic Clusters
A. Julg
,
Julg
1981
Corpus ID: 59486805
The Hilckel method, which can be considered an SCF method on the orthogonalized Lowdin basis, is extended to the UHF model. Some…
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