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Title of Journal: Theor Chem Acc

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Abbravation: Theoretical Chemistry Accounts

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Springer-Verlag

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10.1007/bf03032859

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1432-2234

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On finite basis set implementation of the exchange

Authors: Vitaly N Glushkov Sergiy I Fesenko Hariton M Polatoglou
Publish Date: 2009/08/21
Volume: 124, Issue: 5-6, Pages: 365-376
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Abstract

In this paper we analyze a structure of the basis set optimized effective potential OEP equations from the Fredholm alternative point of view and present one of possible numerical schemes to solve the OEP equation in a stable manner The solution is constructed as a sum of a unique solution on the subspace of eigenfunctions of the response matrix with nonzero eigenvalues and a nonunique solution on a counterpart subspace with singular eigenvalues Nonuniqueness of a solution is exploited to obtain a local effective potential that satisfies the condition for the highest occupied molecular orbital HOMO without restricting the variational freedom of the optimization procedure Unlike the existing methods we implement the HOMO condition using the functions of the nullsubspace Numerical results for the total and orbital energies based on the proposed scheme are close to the corresponding literature data

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