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The electronic structure of α-quartz: A periodic Hartree–Fock calculation

✍ Scribed by Dovesi, R.; Pisani, C.; Roetti, C.; Silvi, B.

Book ID: 111961470
Publisher: American Institute of Physics
Year: 1987
Tongue: English
Weight: 568 KB
Volume: 86
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.452344

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## Abstract This paper is concerned with a new application of projected‐unrestricted Hartree–Fock theory, namely, the calculation of electronic spectra for symmetric molecules. The excited electronic state is represented by a single determinant whose unrestricted nature allows for orbital rearrange