Multiconfiguration self-consistent-field method

Shepard R 1987 The multiconfiguration self-consistent field method Adv. Chem. Phys. 69 63... 

A. C. Wahl and G. Das The Multiconfiguration Self-Consistent Field Method., in H. F. S. Ill (ed.) Methods of Electronic Stmcture Theory., Plenum Press, New York, pp 51-78 (1977). 

R.Shepard, The Multiconfiguration Self-Consistent Field method. 

Shepard, R. (1987). The multiconfiguration self-consistent field method, in Ab Initio Methods in Quantum Chemistry - II, ed. K.P.Lawley (Wiley, New York). 

Hurley proposed a simple, sufficient condition for the applicability of the Hellmann-Feynman theorem. " If within a variational framework, the family of trial functions is invariant to changes in parameter a, then the Hellmann-Feynman theorem is satisfied by the optimum trial function. In variational approaches involving Lagrange multipliers, for example, in the Hartree-Fock and multiconfigurational self-consistent field methods, Hurley s condition is fulfilled. ... 

The Definition of the Multiconfiguration Self-consistent Field Method... 

VI. Implementation of Multiconfiguration Self-consistent Field Methods... 

VI. IMPLEMENTATION OF MULTICONFIGURATION SELF-CONSISTENT FIELD METHODS... 

Shepard R. The multiconfigurational self-consistent field method. Adv Chem Phys 1987 69 63-200. 

R. Shepard, Adv. Chem. Phys., 69, 63 (1987). The Multiconfiguration Self-Consistent-Field Method. 

Wahl A C and Das G 1977 The multiconfiguration self-consistent field method Modern Theoretical Chemistry vo 3, ed H Fill Schaefer (New York Plenum) pp 51-78 covers the earlier history on this topic... 

A. C. Wahl and G. Das, The multiconfiguration self-consistent field method, in Methods of Electronic Structure Theory H. F. Schaefer III (Ed.), Plenum, New York, 1977, p. 51. In addition to a survey of the formalism, this article contains a selection of numerical results. 

The MC SCF (Multiconfiguration Self Consistent Field) method is similar to the Cl scheme, but we vary not only the coefficients in front of the Slater determinants, but also the Slater determinants themselves (changing the analytical form of the orbitals in them). We have learnt about two versions the classic one (we optimize alternatively coefficients of Slater determinants and the orbitals) and a unitary one (we optimize simultaneously the determinantal coefficients and orbitals). 

W. Kutzelnigg, Theor. Chim. Acta, 80, 349 (1991). Error Analysis and Improvements of Coupled-Cluster Theory. W. Kutzelnigg, in Modern Theoretical Chemistry, Vol. Ill, Methods of Electronic Structure Theory H. F. Schaefer 111, Ed., Plenum, New York, 1977, pp. 129-188. Pair Correlation Theories. A. C. Wahl and G. Das, in Modem Theoretical Chemistry, Vol. Ill, Methods of Electronic Structure Theory, H. F. Schaefer 111, Ed., Plenum, New York, 1977, pp. 51-78. The Multiconfiguration Self-Consistent Field Method. 1. Shavitt, in Modem Theoretical Chemistry Vbl. Ill, Methods of Electronic Structure Theory, H. F. Schaefer III, Ed., Plenum, New York, 1977, pp. 189-276. The Method of Configuration Interaction. 

MCSCF Multiconfigurational self-consistent field method... 

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