A new procedure for Roothaan's symmetry-restricted open-shell SCF method
- 1 April 1976
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 31 (4) , 1037-1049
- https://doi.org/10.1080/00268977600100791
Abstract
Roothaan's symmetry-restricted open-shell SCF method is derived without the use of lagrangian multipliers for a general case of one open shell per symmetry. A single Fock operator is formulated converging to the same eigenfunctions and eigenvalues as obtained by the standard double- eigenvalue method of Roothaan. Comparisons are made with other formulations of the method, and test calculations are provided for singly and doubly ionized states of methane in the neutral ground-state geometry.Keywords
This publication has 27 references indexed in Scilit:
- The calculation of spin-restricted single-determinant wavefunctionsMolecular Physics, 1974
- Ab initio calculations on porphinInternational Journal of Quantum Chemistry, 1974
- On methods for converging open-shell Hartree-Fock wave-functionsMolecular Physics, 1974
- Brillouin's theorem in Roothaan's open-shell SCF methodMolecular Physics, 1972
- A Discussion on photoelectron spectroscopy - Photoelectron spectra of halides of elements in groups III, IV, V and VIPhilosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences, 1970
- Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row AtomsThe Journal of Chemical Physics, 1970
- A new SCF procedure and its applications to ab initio calculations of the states of the fluorosulphate radicalInternational Journal of Quantum Chemistry, 1970
- Polarization functions for first and second row atoms in Gaussian type MO-SCF calculationsTheoretical Chemistry Accounts, 1970
- Gaussian-Type Functions for Polyatomic Systems. IThe Journal of Chemical Physics, 1965
- Self-Consistent Field Theory for Open Shells of Electronic SystemsReviews of Modern Physics, 1960