Improved convergence of open-shell SCF calculations
Author:
Affiliation:
1. a Department of Chemistry , University of New Brunswick , Fredericton , N. B. , Canada , E3B 5A3
Publisher
Informa UK Limited
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics
Link
https://www.tandfonline.com/doi/pdf/10.1080/00268977600101141
Reference14 articles.
1. A ?Level-Shifting? method for converging closed shell Hartree-Fock wave functions
2. On methods for converging open-shell Hartree-Fock wave-functions
3. A “pseudo-potential”study on Roothaan's open-shell system
4. Convergence problems in the solution of SCF equations
5. Self-Consistent Field Theory for Open Shells of Electronic Systems
Cited by 10 articles. 订阅此论文施引文献 订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献
1. Optimization and Characterization of a Multiconfigurational Self-Consistent Field (MCSCF) State;Advances in Chemical Physics;2007-03-14
2. Convergence optimization of restricted open-shell self-consistent field calculations;International Journal of Quantum Chemistry;1997
3. The dynamic ?level shift? method for improving the convergence of the SCF procedure;Journal of Computational Chemistry;1988-03
4. Scaled one-electron hamiltonian model for open-shellLCAO-MO-SCF calculations: Comparison with the restricted open-shell method of roothaan;International Journal of Quantum Chemistry;1982-05
5. Elementary Unitary MO Transformations and SCF Theory;Advances in Quantum Chemistry;1982
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