Skip to search form
Skip to main content
Skip to account menu
Semantic Scholar
Semantic Scholar's Logo
Search 205,819,448 papers from all fields of science
Search
Sign In
Create Free Account
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…
Expand
Wikipedia
Create Alert
Alert
Related topics
Related topics
13 relations
Ab initio quantum chemistry methods
Fragment molecular orbital
GAMESS (US)
Gaussian (software)
Expand
Papers overview
Semantic Scholar uses AI to extract papers important to this topic.
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…
Expand
2008
2008
Spin-projected unrestricted Hartree-Fock ground states for harmonic quantum dots
U. Giovannini
,
F. Cavaliere
,
R. Cenni
,
M. Sassetti
,
B. Kramer
2008
Corpus ID: 55309509
We report the results for the ground state energies and wave functions obtained by projecting spatially unrestricted Hartree-Fock…
Expand
2005
2005
Benchmark correlation energies for small molecules
D. P. O’Neill
,
P. Gill
2005
Corpus ID: 95925609
We present estimates of the exact correlation energies for 56 small molecules whose experimental atomization energies are known…
Expand
2005
2005
The electronic structure of oriented poly[2-methoxy-5-(2’-ethyl-hexyloxy)- 1,4-phenylene-vinylene]
D. K. Chambers
,
S. Karanam
,
+4 authors
P. Dowben
2005
Corpus ID: 6140271
Poly[2-methoxy-5-(2’-ethyl-hexyloxy)-1,4-phenylene-vinylene] (MEH-PPV) adopts a preferential orientation on indium tin oxide…
Expand
Highly Cited
2001
Highly Cited
2001
Implementation of analytical Hartree-Fock gradients for periodic systems
K. Doll
2001
Corpus ID: 10125592
Highly Cited
1997
Highly Cited
1997
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
J. Perdew
,
K. Burke
,
M. Ernzerhof
1997
Corpus ID: 120827587
For the molecules Be2, F2, and P2 of Table I, the unrestricted Hartree-Fock solution breaks the singlet spin symmetry, even…
Expand
1993
1993
The advantages of the general Hartree-Fock method for future computer simulation of materials
S. Hammes-Schiffer
,
H. C. Andersen
1993
Corpus ID: 32488581
The general Hartree–Fock (GHF) method is a quantum mechanical method for electronic structure calculations that uses a single…
Expand
1987
1987
The Hartree-Fock dissociation of F2
M. Gordon
,
D. Truhlar
1987
Corpus ID: 54695845
We examine the stability of the restricted Hartree-Fock (RHF) wave function for F2 in the vicinity of the equilibrium…
Expand
Highly Cited
1986
Highly Cited
1986
Deceptive convergence in Møller-Plesset perturbation energies
P. Gill
,
L. Radom
1986
Corpus ID: 40854932
1978
1978
Orbital interactions in anti- and syn- tricyclooctadienes and their homoderivatives
J. Spanget-Larsen
,
R. Gleiter
,
L. Paquette
,
M. J. Carmody
,
C. Degenhardt
1978
Corpus ID: 91913966
Photoelectron spectroscopy and molecular orbital calculations of the Extended Hückel, MINDO/3 and STO-3G Hartree-Fock type have…
Expand
By clicking accept or continuing to use the site, you agree to the terms outlined in our
Privacy Policy
,
Terms of Service
, and
Dataset License
ACCEPT & CONTINUE