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Superposition of correlated configurations method. The ground state of H+3

✍ Scribed by A. Preiskorn; W. Woźnicki

Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
455 KB
Volume
86
Category
Article
ISSN
0009-2614

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✦ Synopsis

Prelimmxy calculations have been performed on 11: using corrckted wavefunctlonsgcncrated by IIIC supcrpos~t~on of correlated configurations method. This method can be used cl'feclwcly for sm~plc polyalormc molecules d molecular o&Itdls arc clpnnded m terms olgaussw~ lobe functrons The upper bound E = -1.34203 au lo the ground (A;) FWW ol 11: 31 Re = 1 6503 WI IS obtamcd * This work was sponsored by the Pahsh Academy of Sctences (contract No. MR.I.9).

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✍ J.L. Koster; P.J.A. Ruttink 📂 Article 📅 1972 🏛 Elsevier Science 🌐 English ⚖ 261 KB

Calculations are reported for the ground states of H2 and H3 in which the original atomic orbital basis is tranc formed to a symmetricaliy orthonormal atomic orbital basis. Complete configuration interaction is carried out and the results arc shown to be in good ageement with ab initio calculations.