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Volumn 90, Issue 2, 1989, Pages 1007-1023

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

Author keywords

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Indexed keywords


EID: 33746614482     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.456153     Document Type: Article
Times cited : (27808)

References (57)
  • 41
    • 85034904904 scopus 로고    scopus 로고
    • Although the [formula omitted] sets to be determined here describe dynamical correlation effects in addition to polarization effects, we shall refer to the collection of functions of higher angular momentum than the functions occupied in the HF atomic wave function as polarization functions.
  • 43
    • 84953364212 scopus 로고    scopus 로고
    • (unpublished). The initial set of exponents for the [formula omitted] and [formula omitted] sets were taken from Duijneveldt (Ref. 26); the reoptimization had little effect on either the exponents or the energy.
    • Dunning, T.H.1
  • 46
    • 85034890343 scopus 로고    scopus 로고
    • In all calculations reported here the Cartesian Gaussian functions were transformed to pure (real) angular momentum functions. In addition, the s component was removed from the [formula omitted] Cartesian set, the p components from the [formula omitted] set and the s and d components from the [formula omitted] set.
  • 48
    • 84953363051 scopus 로고    scopus 로고
    • [formula omitted]
  • 49
    • 85034889814 scopus 로고    scopus 로고
    • This has only a minor effect; compare, e.g., the results for the [formula omitted] sets quoted in Tables I and IX.
  • 51
    • 84953363997 scopus 로고    scopus 로고
    • The [formula omitted] set was contracted using the prescription established in the preceding two sections, namely, the three most diffuse Gaussian primitives were added to the [formula omitted] orbital of the hydrogen atom (see also below).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.