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Application of the many-body perturbation theory based on localized orbitals to cyclic polyenes

✍ Scribed by E. Kapuy; Z. Csépes; J. Pipek

Book ID
112998227
Publisher
Springer-Verlag
Year
1984
Tongue
English
Weight
359 KB
Volume
55
Category
Article
ISSN
1219-7580

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The ground state as well as some low-lying excited states of the Ne q molecule are 2 calculated by means of the third-order multireference many-body perturbation theory with the ''full'' eight-orbital valence space using DZP and polarized valence TZ basis sets. The problem encountered with a large n