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Coupled cluster calculations for the BC molecule using numerical correlation orbitals

✍ Scribed by Nevin Oliphant; Ludwik Adamowicz

Publisher: Elsevier Science
Year: 1990
Tongue: English
Weight: 320 KB
Volume: 168
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(90)85116-t

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✦ Synopsis

Calculations were performed on the BC molecule using a method which combines the numerical MCSCF technique and the coupled cluster method involving single, double and triple excitations (CCSD+T(CCSD) level) in an attempt to determine, very accurately, r, in the ground electronic state. The result of 2.817 au agrees quite well with one of the experimentally suggested values which is 2.820 au.

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