Self consistent field wave functions

Olsen J and J0rgensen P 1995 Time-dependent response theory with applications to self-consistent field and multiconfigurational self-consistent field wave functions Modern Electronic Structure Theory vo 2, ed D R Yarkony (Singapore World Scientific) pp 857-990... 

J. Olsen and P. Jorgensen. Time-Dependent Response Theory with Applications to Self-Consistent Field and Multiconfigurational Self-Consistent Field Wave Functions, in Modern Electronic Structure Theory, edited by D. R. Yarkony, volume 2, chapter 13, pp. 857-990. World Scientific, Singapore, 1995. 

Calculation of rotational and vibrational g factors by linear response methods using multiconfigurational self-consistent-field wave functions is described in detail elsewhere [18,27]. 

A modification of this scheme has been used for optimizing excited states of multi-configurational self-consistent field wave functions, see H. J. Aa. Jensen and H. Agren, Chem. Phys. 104, 229 (1986). 

Amovilli et al. [20] presented a method to carry out VB analysis of complete active space-self consistent field wave functions in aqueous solution by using the DPCM approach [3], A Generalized Valence Bond perfect pairing (GVB-PP) level... 

P. Bagus, Self-consistent-field wave functions for hole states of some Ne-like and Ar-like ions. Phys. Rev. 139, A619-634 (1965)... 

Orbit Interactions from Self-Consistent-Field Wave-Functions. 

Henne Hettema, Hans Jorgen Aa. Jensen, Poul Jorgensen, and Jeppe Olsen (1992). Quadratic response functions for a multi-configurational self-consistent-field wave-function. J. Chem. Phys. 97, 1174-1190. 

Some simplifications occur in the MCSCF derivative expressions for single-configuration self-consistent field wave functions. The most important is that the calculations can be carried out in the AO basis as discussed below. 

P. Jprgensen, H. Jensen, J. Olsen, Linear response calculations for large scale multiconfiguration self-consistent field wave functions, J. Chem. Phys. 89 (1988) 3654-3661. 

A key development in quantum chemistry has been the computation of accurate self-consistent-field wave functions for many diatomic and polyatomic molecules. The principles of molecular SCF calculations are essentially the same as for atomic SCF calculations (Section 11.1). We shall restrict ourselves to closed-shell configurations. For open shells, the formulas are more complicated. 

Yamaguchi et al. (1986) have shown that the analytical expression for the dipole derivative within a closed-shell self-consistent field wave function is... 

Finally, the self-consistent field wave function for the dimer AB is defined as P4(,/1 Pas) and 4 as the energy. 

P. Pulay, J. Chem. Phys., 78, 5043 (1983). Second and Third Derivatives of Variational Energy Expressions Application to Multiconfigurational Self-Consistent Field Wave Functions. 

J. F. Gaw, Y. Yamaguchi, and H. F. Schaefer, III,/. Chem. Phys., 81,6395 (1984). Analytic Third Derivatives for Self-Consistent Field Wave Functions. 

Although orbital wave functions, such as Hartree-Fock, generalized valence bond, or valence-orbital complete active space self-consistent field wave functions, provide a semi-quantitative description of the electronic structure of molecules, accurate predictions of molecular properties cannot be made without explicit inclusion of the effects of dynamical electron correlation. The accuracy of correlated molecular wave functions is determined by two inter-related expansions the many-electron expansion in terms of antisymmetrized products of molecular orbitals that defines the form of the wave function, and the basis set used to expand the one-electron molecular orbitals. The error associated with the first expansion is the electronic structure method error the error associated with the second expansion is the basis set error. Only by eliminating the basis set error, i.e., by approaching the complete basis set (CBS) limit, can the intrinsic accuracy of the electronic structure method be determined. 

Mol. Struct. THEOCHEM, 103, 183 (1983). Analytic Second Derivative Techniques for Self-Consistent-Field Wave Functions. A new Approach to the Solution of the coupled Perturbed Hartree-Fock Equations. 

---