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Conjugate-gradient density-matrix-search method

Application of the Millam-Scuseria conjugate-gradient density-matrix search method (Section 15.5) to semiempirical methods aUowed single-point AMI energy calculations to be done on a 19995-atom polymer of glydne and a 6304-atom RNA molecule [A. D. Daniels, J. M. Millam, and G. E. Scuseria, /. Chem. Phys., 107,425 (1997)]. [Pg.664]

Daniels AD, Milliam JM, Scuseria GE. Semiempirical methods with conjugate gradient density matrix search to replace diagonalization for molecular systems containing thousands of atoms. J Chem Phys 1997 107 425 431. [Pg.812]

See other pages where Conjugate-gradient density-matrix-search method is mentioned: [Pg.585]    [Pg.563]    [Pg.633]    [Pg.585]    [Pg.563]    [Pg.633]    [Pg.468]    [Pg.48]    [Pg.51]    [Pg.3311]    [Pg.498]   
See also in sourсe #XX -- [ Pg.563 , Pg.633 ]



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Conjugate gradient

Conjugate gradient density matrix search

Conjugate gradient methods

Conjugate method

Conjugated matrix

Conjugation methods

Density conjugate

Density gradient method

Density matrix

Density matrix methods

Gradient matrix

Gradient method

MATRIX SEARCH

Matrices conjugate density

Matrix conjugate

Search methods

Searching methods

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