Spin-restricted open-shell self-consistent-field theory
暂无分享，去创建一个
Abstract A method is given for eliminating the off-diagonal lagrangian multipliers which appear in open-shell SCF theory. This leads to a set of coupled eigenvalue equations which is easily solved for a new guess to the SCF orbitals. This procedure has proven more conveient than many others now in use.
[1] W. Goddard,et al. The orthogonality constrained basis set expansion method for treating off-diagonal lagrange multipliers in calculations of electronic wave functions☆ , 1969 .
[2] E. Davidson,et al. Theoretical Study of the MgH Molecule , 1970 .
[3] C. C. J. Roothaan,et al. Self-Consistent Field Theory for Open Shells of Electronic Systems , 1960 .