VOLUME: 1 ISSUE: 1
Page No: 30-33
Oles Gonchar Dnipropetrovsk National University, Department of Physics, Electronics and omputer Systems,49010, av.Yu.Gagarin 72, Dnipropetrovsk, Ukraine
Glushkov, An eigenvalue problem with orthogonality constraints and its applications to excited state calculations(2016)SDRP Journal of Computational Chemistry & Molecular Modelling 1(1)
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.
KEY WORDS: Eigenvalue problem, variatonal principle, orthogonality constraints, basis set optimization