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Calculation in K space of integrals arising in the theory of Van Der Waals forces
Authors:P Malinowski  A C Tanner  K F Lee  B Linder
Abstract:Sources of occasional convergence problems in our recently proposed algorithm for orthonormality constrained orbital optimization in SCF calculation, as well as in the partly equivalent orthogonal gradient method, are traced and remedial measures are suggested. A simple scaling technique for accelerating convergence in the related orthogonal gradient method is tested.
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