𝔖 Bobbio Scriptorium
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A “pseudo-potential”study on Roothaan's open-shell system

✍ Scribed by S. Narita; K. Sazi; Y.J. l'Haya

Book ID
103013542
Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
397 KB
Volume
29
Category
Article
ISSN
0009-2614

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✦ Synopsis

It is reported rhat the new method does not fail to converge wher. Roothaan's method diverges.

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Floating spherical gaussian orbital (FSG
Floating spherical gaussian orbital (FSGO) studies with a model potential: some open-shell systems
✍ S.P. Mehandru; N.K. Ray 📂 Article 📅 1978 🏛 Elsevier Science 🌐 English ⚖ 201 KB

A gaussian based mcdcl potential is used within the FSGO formalism to study a series of open-shell systems (e.g. LiH+, Nail+, Lit, Naf and LiNs+). Results for calculated equrhbrium geometries and dissociation energies arc compared to the corresponding quantities from available all-electron ab initio