An eigenvalue problem with orthogonality constraints and its applications to excited state calculations

Citation

Glushkov, An eigenvalue problem with orthogonality constraints and its applications to excited state calculations(2016)SDRP Journal of Computational Chemistry & Molecular Modelling 1(1)

Abstract

A simple and easily implemented technique for taking orthogonality constraints into account , which has been proposed earlier was used to investigate the effect of the finite dimensional approximation and basis set optimization on the accuracy of excited state energies of the H2+ and H3++ molecular ions.

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