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Reduced first order density matrix for the Be ground state
Author(s) -
Bunge Carlos F.
Publication year - 1977
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560120211
Subject(s) - ground state , wave function , cusp (singularity) , diamagnetism , density matrix , chemistry , physics , atomic physics , quantum mechanics , mathematics , magnetic field , geometry , quantum
Abstract A reduced first order density matrix for the Be ground state is computed from an extensive configuration interaction ( CI ) wave function. A sequence of increasingly accurate CI wave functions Φ q converging towards the exact Ψ is used to assess the quality of the results which include approximate bounds for the overlaps 〈Φ q |Ψ〉, electron–nuclear coalescence cusp data, Weinhold's overlap between density matrices, virial ratios, occupation number spectra, and some expectation values. The nuclear magnetic shielding constant and the molar diamagnetic susceptibility are determined with 2.0 and 1.5% of uncertainty, respectively.