Accurate and concise atomic CI via generalization of analytic Laguerre type orbitals and examples of ab-initio error estimation for excited states

Details Accurate and concise atomic CI via generalization of analytic Laguerre type orbitals and examples of ab-initio error estimation for excited states Accurate and concise atomic CI via generalization of analytic Laguerre type orbitals and examples of ab-initio error estimation for excited states

2003-01-24

arxiv.org/abs/physics/0301062v1

Physics

Atomic Physics

9 pages, 1 figure

Scientific paper

We propose simple analytic, non-orthogonal but selectively orthogonalizable, generalized Laguerre type atomic orbitals, providing clear physical interpretation and near equivalent accuracy with numerical multi-configuration self-consistent field, to atomic configuration interaction calculations. By analyzing the general Eckart theorem we use their simple interpretation, via a thorough investigation in orbital space, to estimate, for the first time (the exact value being, or considered, unknown), an ab-initio energy uncertainty, i.e. proximity to the exact energy, for several excited atomic states known to have the danger to suffer from variational collapse.

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