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Volumn 103, Issue 11, 1995, Pages 4572-4585

Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon

Author keywords

[No Author keywords available]

Indexed keywords


EID: 36449006587     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.470645     Document Type: Article
Times cited : (2648)

References (33)
  • 17
    • 85034924585 scopus 로고    scopus 로고
    • MOLPRO is a suite of ab initio programs written by with contributions by J. Almlöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. A. Peterson, R. M. Pitzer, A. J. Stone, and P. R. Taylor
    • Werner, H.-J.1    Knowles, P.J.2
  • 26
    • 85034922438 scopus 로고    scopus 로고
    • For oxygen, separate groups of functions were optimized for the CC pair [formula omitted] and for the CV pairs [formula omitted] As detailed later in the text, optimization for CC correlation leads to a correlation consistent family of functions. However, when functions are optimized for CV correlation, the convergence is not monotonic and it is not possible to distinguish well defined, correlation consistent groupings
  • 29
    • 85034920712 scopus 로고    scopus 로고
    • CI wave functions are designated by appending [formula omitted] to the relevant reference function
  • 30
    • 85034925206 scopus 로고
    • Ph.D. thesis, Universitat Frankfurt, Frankfurt, Germany
    • (1988)
    • Senekowitsch, J.1
  • 32
    • 85034917486 scopus 로고    scopus 로고
    • To use anonymous ftp to retrieve the basis sets, execute the following commands: ftp pnlg.pnl.gov/login as ANONYMOUS/provide your e-mail address as the password/cd CCBASIS/get〈desired files〉. Download README.DOC for further information
  • 33
    • 85034918706 scopus 로고    scopus 로고
    • The URL for the order form for the new core-valence correlation consistent basis sets is http://www.emsl.pnl.gov:2080/forms/basisform.html. Follow the instructions on the form to select the desired basis set(s) and have them e-mailed to you


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.