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Werner Kutzelnigg Expansion of a wave function in a Gaussian basis. I. Local versus global approximation International Journal of Quantum Chemistry 113

Article first published online: 14 JUN 2012 | DOI: 10.1002/qua.24224

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The criteria for measuring the quality of expansion of the ground state wave function (r) of hydrogen-like ions in a Gaussian basis are discussed in this work. A global criterion, such as the error of the expectation value of the Hamiltonian, is compared with a local criterion, namely the value of the wave function at r = 0, i.e., the position of the nucleus. This comparison provides some new and even unexpected insights.

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