Unrestricted Hartree–Fock (UHF) theory is the most common molecular orbital method for open shell molecules where the number of electrons of each… (More)

Semantic Scholar uses AI to extract papers important to this topic.

2017

2017

- D. K. Chambers, Sharada Karanam, Sandra Zivanovic Selmic, Yaroslav B. Losovyj, Luís Garcia Rosa, Peter A Dowben
- 2017

Poly[2-methoxy-5-(2’-ethyl-hexyloxy)-1,4-phenylene-vinylene] (MEH-PPV) adopts a preferential orientation on indium tin oxide… (More)

Is this relevant?

2016

2016

- Marina Yu, Irina D. Morozova
- 2016

Equilibrium geometrical configurations of (Z)-CH3CH=NO·· and (E)-CH3CH=NO' radicals were estimated at UHF/6-31G* level… (More)

Is this relevant?

2015

2015

- Shuhua Li Chairman, Daiqian Xie, +28 authors Mario Piris
- 2015

The efficient and accurate description of the electronic structure of strongly correlated systems is still a largely unsolved… (More)

Is this relevant?

2014

2014

- C David Sherrill
- 2014

These notes describe the multiconfigurational self-consistent-field (MCSCF) method, which is a general approach for describing… (More)

Is this relevant?

2012

2012

- Wolfhard Koch, Klaus Neymeyr, Barbara Schaper, Klaus Strecker
- 2012

A comparison of numerical Simplified Unrestricted Hartree-Fock (SUHF) results (electronic ground state configurations, total… (More)

Is this relevant?

2012

2012

- Wolfhard Koch
- 2012

Focusing on relative stabilities of electronic states with different spin multiplicities of polyatomic molecules, a simplified… (More)

Is this relevant?

Review

2007

Review

2007

Investigations of emergent symmetry breaking phenomena occurring in small finite-size systems are reviewed, with a focus on the… (More)

Is this relevant?

2004

2004

Wigner molecules formed at high magnetic fields in circular and elliptic quantum dots are studied by exact diagonalization (ED… (More)

Is this relevant?

2003

2003

- J R Trail
- 2003

Wigner first predicted that a system of electrons in a uniform potential would crystallize at low densities. Localizing electrons… (More)

Is this relevant?

2002

2002

Structure and Spin-State Energetics of an Iron Porphyrin Model: An Assessment of Theoretical Methods

The ability of unrestricted Hartree–Fock (UHF), Møller–Plesset (MP2), density functional theory (DFT), and hybrid density… (More)

Is this relevant?