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Volumn 1, Issue 6, 1999, Pages 967-975

A study of FeCO+ with correlated wavefunctions

Author keywords

[No Author keywords available]

Indexed keywords

CARBONIC ACID; FERROUS ION; METAL;

EID: 0033559837     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/a808518h     Document Type: Article
Times cited : (34)

References (110)
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    • 57 Selected by GBASIS = TZV keyword in GAMESS.
  • 62
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    • note
    • 61 Selected by POLAR = HONDO7 keyword in GAMESS. This is the default polarization for the TZV basis set in GAMESS.
  • 64
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    • ed. J. L. Calais, O. Goscinski, J. Linderberg and Y. Ohrn, Plenum, NY
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    • note
    • 79 MOLPRO (a package of ab initio programs): H-J. Werner and P. J. Knowles, with contributions from J. Almlöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor and R. Lindh.
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    • 90 ACESII (a program product of the Quantum Theory Project, University of Florida): J. F. Stanton, J. Gauss, J. D. Watts, M. Nooijen, N. Oliphant, S. A. Perera, P. G. Szalay, W. J. Lauderdale, S. R. Gwaltney, S. Beck, A. Balkova, D. E. Bernholdt, K-K. Baeck, P. Rozyczko, H. Sekino, C. Huber and R. J. Bartlett; integral packages: VMOL (J. Almlöf and P. R. Taylor), VPROPS (P. R. Taylor), ABACUS (T. Helgaker, H. J. A. Jensen, P. Jorgensen, J. Olsen and P. R. Taylor).
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    • note
    • 102 IFORB = 2 in the GAMESS $MCQDPT input group.
  • 105
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    • note
    • 104 ISELCT = 1 and THRWGT = 1.0d-6 in $MCQDPT in GAMESS.
  • 110
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    • 2 should be included in the denominator is debatable. For a description of angular units see the informative article
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.