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Restricted open-shell Hartree–Fock

Known as: ROHF, Restricted Open-shell Hartree-Fock 
Restricted open-shell Hartree–Fock (ROHF) is a variant of Hartree–Fock method for open shell molecules. It uses doubly occupied molecular orbitals as… 
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Related topics

Related topics

13 relations
Ab initio quantum chemistry methodsClemens C. J. RoothaanFragment molecular orbitalGAMESS (US)

Papers overview

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2012
2012
Ab Initio Calculations for the Effect of Pressure on the Structural Properties of Si Nanoclusters
Lattice constant, bulk modulus, Young modulus, valence band width, conduction band width, energy gap, vibrational energy, and… 
2012
2012
Existence of Minimizers in Restricted Hartree-Fock Theory
In this note we establish the existence of ground states for atoms within several restricted Hartree-Fock theories. It is shown… 
2010
2010
Direct self-consistent field computations on GPU clusters
We present an implementation of one of the direct self-consistent-field (DSCF) calculation techniques, the restricted Hartree… 
2003
2003
A critical analysis of the ground and excited electronic states of transition metal nitrides using the relativistic effective Hamiltonian method
Multireference many-body perturbative schemes (IVO–CASCI and Hv3rd), which are applicable to the direct calculation of excitation… 
2002
2002
Theoretical Study of the 67Zn Electric-Field-Gradient Tensors in Zinc(II) Coordination Complexes
Electric-field-gradient (EFG) tensors at the zinc nuclear site were calculated using quantum mechanical methods for a series of… 
2001
2001
Spectra and Structure of Silicon-Containing Compounds. XXVIII1 Infrared and Raman Spectra, Vibrational Assignment, and Ab Initio Calculations of Vibrational Spectrum and Structural Parameters of…
The infrared spectra (3200-50 cm−1) of gaseous and solid vinyltrichlorosilane, CH2=CH-SiCl3, have been recorded. In addition, the… 
1995
1995
Mono‐ and poly‐ligated complexes of Zn2+: An ab initio analysis of the metal–ligand interaction energy
Detailed investigation of the binding energetics of Zn2+ to biologically relevant model ligands has been performed by large basis… 
1995
1995
A comparative quantum mechanical study of bond separation energies as a measure of cyclic conjugation
Restricted Hartree‐Fock (RHF), second‐order Møller‐Plesset (MP2), and density functional calculations [using the Becke/Lee‐Yang… 
1988
1988
How Does a Dication Lose a Proton
Abstract: A detailed study of the mechanism by which a proton is lost from a dication reveals that such processes are more… 
Highly Cited
1977
Highly Cited
1977
Ab initio calculations of the equilibrium structure of cyclobutane
The equilibrium structure of cyclobutane has been calculated by single determinant restricted Hartree-Fock theory using an… 
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