GDIIS

GDI, GDII, GD2 and GDIM. Mining Explosives. Their compns and props are listed under Esplosivi da Mina in Table I... 

GDI GD2 GDII Ital gelatin blasting GP Ital sporting propellant... 

The interpolated gradient vector is p = p GDIIS algorithm, a currently updated estimate of the inverse Hessian is used to estimate a coordinate step based on these interpolated vectors. This gives... 

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... 

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... 

Using a linear combination of the structures from the previous n steps, qj,. ..,q , the guess for the next GDIIS structure is... 

Molecule QN with RFO Regular GDIIS Controlled GDIIS... 

Newton-Raphson methods can be combined with extrapolation procedures, and the best known of these is perhaps the Geometry Direct Inversion in the Iterative Subspace (GDIIS), which is directly analogous to the DIIS for electronic wave functions described in Section 3.8.1. In the GDIIS method, the NR step is not taken from the last geometry but from an interpolated point with a corresponding interpolated gradient based on the previously calculated points on the surface. 

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