A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach

Chemical Physics

Volumn 48, Issue 2, 1980, Pages 157-173

  Roos, Björn O ^a   Taylor, Peter R ^a   Sigbahn, Per E M ^b  

^a CHEMICAL CENTER   (Sweden)

^b Institute of Theoretical Physics ^*  (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001177596     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/0301-0104(80)80045-0     Document Type: Article

References (55)

1. The Wave Mechanics of an Atom with a Non-Coulomb Central Field. Part I. Theory and Methods
2. Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction
3. Studies in Configuration Interaction: The First-Row Diatomic Hydrides
4. Ionization energies of water from PNO-CI calculations
5. Self-Consistent Field, Including Exchange and Superposition of Configurations, with Some Results for Oxygen
6. MC-SCF. I. The multi-configuration self-consistent-field method
7. A multiconfiguration method for excited states of atoms and molecules
8. Multiconfiguration wavefunctions for excited states. Selection of optimal configurations: The b 1Σ+ and d 1Σ+ states of NH
9. Generalized brillouin theorem for multiconfigurationalSCF theories
10. A Comparison of the Super-CI and the Newton-Raphson Scheme in the Complete Active Space SCF Method
11. On methods for converging open-shell Hartree-Fock wave-functions
12. Gaussian Basis Set for Molecular Wavefunctions Containing Third-Row Atoms
13. The5Σg+states of N2
14. Configuration interaction calculations for the N2 molecule and its three lowest dissociation limits
15. Multiconfiguration self-consistent-field calculation of the dipole moment function of CO(X 1Σ+)