✦ LIBER ✦

On natural orbitals for properties

✍ Scribed by L.S. Cederbaum; H.-D. Meyer

Book ID: 107735268
Publisher: Elsevier Science
Year: 1991
Tongue: English
Weight: 409 KB
Volume: 181
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(91)90349-e

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## Abstract A challenging task in natural orbital functional theory is to find an efficient procedure for doing orbital optimization. Procedures based on diagonalization techniques have confirmed its practical value since the resulting orbitals are automatically orthogonal. In this work, a new proc