Application of spin-restricted open-shell Kohn–Sham method to atomic and molecular multiplet states
- 1 January 1999
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 110 (1) , 116-125
- https://doi.org/10.1063/1.477941
Abstract
A recently proposed spin-restricted open-shell Kohn–Sham (ROKS) method is applied to investigate various atomic and molecular multiplet states. A wide range of multiplets is considered: multiplet terms for which the spin-restricted open-shell theory of Roothaan applies, as well as state situations which cannot be described by Roothaan’s theory (e.g., states of square cyclobutadiene, etc.). Problems associated with the use of approximate density functionals and possible perspectives of the ROKS method are discussed.Keywords
This publication has 39 references indexed in Scilit:
- Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization thresholdThe Journal of Chemical Physics, 1998
- A new gradient-corrected exchange-correlation density functionalMolecular Physics, 1997
- A correlation-energy density functional for multideterminantal wavefunctionsMolecular Physics, 1997
- Radiationless Transitions between the First Excited Triplet State and the Singlet Ground State in Ethylene: A Theoretical StudyThe Journal of Physical Chemistry, 1996
- Extension of the local-spin-density exchange-correlation approximation to multiplet statesTheoretical Chemistry Accounts, 1995
- Electron densities in search of HamiltoniansPhysical Review A, 1982
- Theoretical prediction of the potential curves for the lowest-lying states of the C2+ molecular ionThe Journal of Chemical Physics, 1981
- Atomic multiplet structures obtained from Hartree-Fock, statistical exchange and local spin density approximationsJournal of Physics B: Atomic and Molecular Physics, 1980
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- Inhomogeneous Electron GasPhysical Review B, 1964