Best Choice for the Coupling Operators in the Open-Shell and Multiconfiguration SCF Methods
- 1 March 1968
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 48 (5), 1994-1996
- https://doi.org/10.1063/1.1669003
Abstract
The meaning of the nonunique solution for the equations derived by Das for the extended Hartree‐Fock problem is explored and a new set of equations is suggested. This set has a unique solution and leads to an easier calculation than the additional condition used by Das. It can be applied also to the so‐called CMC‐SCF method.Keywords
This publication has 7 references indexed in Scilit:
- Extended Hartree—Fock Ground-State Wavefunctions for the Lithium MoleculeThe Journal of Chemical Physics, 1967
- Variational Procedure for Open-Shell LCAO Multideterminant Wavefunctions. An Approach to the Excited-State ProblemThe Journal of Chemical Physics, 1967
- Complete multi-configuration self-consistent field theoryTheoretical Chemistry Accounts, 1967
- Extended Hartree—Fock Wavefunctions: Optimized Valence Configurations for H2 and Li2, Optimized Double Configurations for F2The Journal of Chemical Physics, 1966
- Two by two rotations of orbitals for minimizing the energy of LCAO-MO wave functionsTheoretical Chemistry Accounts, 1966
- Two-configuration, self-consistent field theoryTheoretical Chemistry Accounts, 1966
- Self-Consistent Field Theory for Open Shells of Electronic SystemsReviews of Modern Physics, 1960