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The Journal of Chemical Physics
Volumn 98, Issue 2, 1993, Pages 1358-1371
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
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Indexed keywords

EID: 3843146349     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.464303     Document Type: Article
Times cited : (8858)
References (33)
  • 9
    • 84951890197 scopus 로고    scopus 로고
    • (in press) Bene, Int. J. Quantum Chem., Quantum Chem. Symp.
    • Del, J.E.1
  • 24
    • 84951891833 scopus 로고    scopus 로고
    • The number arising from this calculation, which was calculated using MOLPRO, is on a slightly different footing than the other values because MOLPRO does not allow configurations to be generated from all three equivalent configurations. To be consistent MOLPRO was used to calculate the CISD numbers for both the [formula omitted] and [formula omitted] calculations
  • 25
    • 84951901259 scopus 로고    scopus 로고
    • The h function contribution for the oxygen cc-pV5Z set was determined by (unpublished)
    • Peterson, K.A.1
  • 26
    • 84951901947 scopus 로고    scopus 로고
    • The smaller (20s) primitive set was used in this section due to a limit of 20 functions per s contraction in MELDF
  • 30
    • 84951889908 scopus 로고    scopus 로고
    • The total contributions for polarization functions in Tables VIII and IX differ slightly. The former values were determined using identical HF orbitals and [formula omitted] correlation functions throughout, while the latter numbers were computed using HF orbitals and [formula omitted] correlation functions which improved as the size of the polarization function set was increased. Nevertheless, the largest discrepancy (in argon) is 0.167 mhartree out of [formula omitted]
  • 31
    • 84951900672 scopus 로고    scopus 로고
    • The trends in the exponents of the augmenting functions behave slightly differently for Al-P vs S and Cl, due to whether the ground state of the atom does or does not have unpaired [formula omitted] electrons
  • 32
    • 84951901768 scopus 로고    scopus 로고
    • The correlation consistent and augmented correlation consistent basis sets for the first and second row atoms (plus hydrogen and helium) may be obtained by sending a request through electronic mail to D. Feller 〈d3el02@pnlg.pnl.gov〉 or D. E. W. 〈ng436@pnlg.pnl.gov〉. They may also be downloaded via anonymous ftp through pnlg.pnl.gov: ftp pnlg.pnl.gov login as ANONYMOUS (provide e-mail address when asked for password) cd CCBASIS get 〈files〉 Download README.DOC for further information

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.