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Ab initio calculation of the force field of the hydrogen fluoride dimer

✍ Scribed by L.A. Curtiss; J.A. Pople

Publisher: Elsevier Science
Year: 1976
Tongue: English
Weight: 673 KB
Volume: 61
Category: Article
ISSN: 0022-2852
DOI: 10.1016/0022-2852(76)90376-3

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## Abstract The complete quartic force field of BH~3~ has been converged to the __ab initio__ limit by extrapolation of core‐valence correlation‐consistent basis set series (cc‐pCV__X__Z, __X__ = T, Q, 5) of all‐electron CCSD(T) (coupled‐cluster singles and doubles with perturbative triples) energy