An algorithm to solve open and closed-shell and restricted MC–SCF equations
- 1 April 1979
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 70 (7) , 3188-3190
- https://doi.org/10.1063/1.437906
Abstract
An algorithm, similar to the Jacobi matrix diagonalization procedure, is presented to obtain eigenvalues and eigenfunctions for the closed- and general open-shell Hartree–Fock equations. A specific, restricted form of the MCSCF orbital equations, similar to the general open-shell HF equations, is dealt with as well.Keywords
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