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Isaac Newton Institute for Mathematical Sciences

Full configuration interaction study of GTO basis set errors in the occupation number vector

Presenter: James Daniel Whitfield (University of Vienna)

Co-authors: Christian Schilling (ETH Zurich), Alexandre Lopes (University of Freiburg), David Gross (University of Freiburg), Matthias Christandl (ETH Zurich)

Abstract

We study the generalized Pauli constraints using full configuration interaction (exact diagonalization) method. These constraints go beyond the Pauli exclusion implied by antisymmetry and yield inequalities on the natural orbital occupation numbers of the one-body reduced density matrix. In this contribution, the basis set dependence of the one-body reduced density matrix is studied in small systems. We utilize standardized Gaussian basis sets including Pople-style, Ahlrich-style and Dunning-style basis set. We focus on small atoms and diatomic systems and present preliminary results concerning the basis set error in the 1-RDM eigenvalues.