Iterative subspaces

Csaszar P and Pulay P 1984 Geometry optimization by direct inversion in the iterative subspace J. Moi. Struct. (Theochem) 114 31... 

Ionova I V and Carter E A 1995 Crbital-based direct inversion in the iterative subspace for the generalized valence bond method J. Chem. Phys. 102 1251... 

Hamilton T P and Pulay P 1986 Direct Inversion In the Iterative subspace (DNS) optimization of open-shell, excited-state and small multiconfiguratlonal SCF wavefunctlons J. Chem. Phys. 84 5728... 

DIIS (direct inversion of the iterative subspace) algorithm used to improve SCF convergence... 

When three-point interpolation fails to yield a convergent calculation, you can request a second accelerator for any SCFcalculation via the Semi-empirical Options dialog box and the Ab Initio Options dialog box. This alternative method. Direct Inversion in the Iterative Subspace (DIIS), was developed by Peter Pulay [P. Pulay, Chem. Phys. Lett., 73, 393 (1980) J. Comp. Chem., 3, 556(1982)]. DIIS relies on the fact that the eigenvectors of the density and Fock matrices are identical at self-consistency. At SCF convergence, the following condition exists... 

The SS-LMBW equation (33) was discretized in the interval—409.6 < z < 409.6 A on a linear grid with a resolution of 0.05 A. To position the interface at z = 0, the parameter in Equation (31) setting the average density of the coexisting phases was chosen as rj — 0.5.TheSS-LMBWequation (33)with the boundary conditions(26)wereconverged by using the modified direct inversion in the iterative subspace (MDBS) method [54]. 

Direct Inversion in the Iterative Subspace (DIIS). This procedure was developed by Pulay and is an extrapolation procedure. It has proved to be very efficient in fiDrciug convergence, and in reducing the number of iterations at the same time. It is------new-one of the most commonly-used methods for helping SC-F convergence. The... 

Figure 14.11 An example of a function and the associated gradient norm known of these is perhaps the GDIIS (Geometry Direct Inversion in the Iterative Subspace) which is directly analogous to the DIIS for electronic wave functions... 

GDIIS. - Another approach based on the Hessian and devised for structure optimization is the GDIIS,25 i.e., geometry optimization using direct inversion in the iterative subspace. GDIIS is a special version, devised for structure optimization, of DIIS. It has, e.g., been described by Farkas and Schlegel.26... 

J. Butter, H. P. Luthi, and M. Parrinello (1994) Electronic Structure Optimisation in Plane-Wave-Based Density Functional Calculations by Direct Inversion in the Iterative Subspace. Comput. Mat. Sci. 2, p. 244... 

This section briefly discusses two elements common to all configuration interaction programs transformation of integrals, and iterative subspace diagonal-ization of the Hamiltonian. 

The effective Fock matrix (20) is in our implementation [51] the quantity which is averaged in the optimization based on the direct inversion in the iterative subspace (DIIS) method [52],... 

Included in the methods discussed below are Newton-based methods (Section 10.3.1), the geometry optimization by direct inversion of the iterative subspace, or GDIIS, method (Section 10.3.2), QM/MM optimization techniques (Section 10.3.3), and algorithms designed to find surface intersections and points of closest approach (Section... 

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