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Valence type vacant orbitals for configuration interaction calculations

✍ Scribed by Suehiro Iwata

Publisher: Elsevier Science
Year: 1981
Tongue: English
Weight: 427 KB
Volume: 83
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(81)80305-3

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✦ Synopsis

A method 1s proposed to &.tel-mme the valence type vacant orbttals, which are suitable for CI calculauons and Toor the UUti guess orbrtals m MC SCF calcularions The method ~+a applied to calculae. the ionization energies cd $erles of molecules and to draw the potenhal energy curves of various states of N2 and N;.

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