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Volumn 103, Issue 6, 1981, Pages 1413-1420

The MNDOC Method, a Correlated Version of the MNDO Model

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EID: 0000950294     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja00396a021     Document Type: Article
Times cited : (198)

References (40)
  • 7
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    • Reference 6;
    • Shavitt, I. Reference 6; Chapter 6.
    • , Issue.6
    • Shavitt, I.1
  • 9
    • 85022792242 scopus 로고    scopus 로고
    • Reference 6;
    • Meyer, W. Reference 6; Chapter 11.
    • , Issue.11
    • Meyer, W.1
  • 10
    • 85022766055 scopus 로고    scopus 로고
    • Reference 6;
    • Kutzelnigg, W. Reference 6; Chapter 5.
    • , Issue.5
    • Kutzelnigg, W.1
  • 18
  • 24
    • 85022745484 scopus 로고
    • since the symmetry relations mentioned are not fulfilled. In practice, this does not matter in geometry optimizations, due to the geometry conventions in the standard programs, e.g.: Thiel, W. QCPE, II
    • The MNDO energy may change very slightly during a rotation (typically by 0.01 kcal/mol) since the symmetry relations mentioned are not fulfilled. In practice, this does not matter in geometry optimizations, due to the geometry conventions in the standard programs, e.g.: Thiel, W. QCPE 1978, II, 353.
    • (1978) The MNDO energy may change very slightly during a rotation (typically by 0.01 kcal/mol) , pp. 353


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