메뉴 건너뛰기




Volumn 109, Issue 18, 1998, Pages 7764-7776

Gaussian-3 (G3) theory for molecules containing first and second-row atoms

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0012154673     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477422     Document Type: Article
Times cited : (2825)

References (44)
  • 19
    • 22244468596 scopus 로고    scopus 로고
    • The G3large basis set can be downloaded from the website. The G3 total energies of the molecules in the G2/97 test set are also available from this website
    • The G3large basis set can be downloaded from the website http://chemistry.anl.gov/compmat/g3theory.htm. The G3 total energies of the molecules in the G2/97 test set are also available from this website.
  • 20
    • 22244479924 scopus 로고    scopus 로고
    • The 6-31G(d), 6-31+G(d), and 6-31G(2df,p) basis sets use six Cartesian d-functions (6d) while the G3large basis set uses five "pure" d-functions (5d) as in 6-311G(d). Both the 6-31G(2df,p) and G3large basis sets use a "pure" 7f set
    • The 6-31G(d), 6-31+G(d), and 6-31G(2df,p) basis sets use six Cartesian d-functions (6d) while the G3large basis set uses five "pure" d-functions (5d) as in 6-311G(d). Both the 6-31G(2df,p) and G3large basis sets use a "pure" 7f set.
  • 28
    • 22244492545 scopus 로고    scopus 로고
    • private communication
    • J.-P. Blaudeau (private communication).
    • Blaudeau, J.-P.1
  • 42
    • 0004142379 scopus 로고
    • Department of Chemistry Report, University of Alberta, Canada
    • S. Huzinaga, Approximate Atomic Functions II, Department of Chemistry Report, University of Alberta, Canada, 1971.
    • (1971) Approximate Atomic Functions II
    • Huzinaga, S.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.