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The performance of a variety of density functional and ab initio methods on the structural problem of beryllium borohydride

✍ Scribed by Agnes Derecskei-Kovacs; Dennis S. Marynick

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 561 KB
Volume: 228
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)00920-1

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✦ Synopsis

The Dm and Dgd isomers of beryllium borohydride (BeB,Hs ) have been studied with different ab initio and density functional techniques. Optimized geometries were obtained with a polarized split valence basis set and electronic energies were calculated at the optimum geometry with an extended polarized basis set containing f functions. Both MP2 and MP4 calculations with the extended basis set indicate the Dsd conformer to be slightly more stable at the extended basis set level. The performance of many combinations of local and non-local exchange and correlation density functionals have been tested on this difficult structural problem. Only the non-local functionals approached the accuracy of ab initio MP2 calculations.

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