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Volumn 82, Issue 11, 1985, Pages 5035-5047

Localized orbital/local origin method for calculation and analysis of NMR shieldings. Applications to 13C shielding tensors

Author keywords

[No Author keywords available]

Indexed keywords


EID: 36549098389     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.448625     Document Type: Article
Times cited : (443)

References (71)
  • 9
    • 84950526867 scopus 로고    scopus 로고
    • It is generally agreed that this is an unfortunate name, however, the acronym can be retained by renaming it the Gauge Including Atomic Orbital method
  • 30
    • 85034724919 scopus 로고    scopus 로고
    • For simplicity we do not distinguish between the symbols for the singleelectron and the many-electron versions of a “one-electron” operator
  • 31
    • 84950526871 scopus 로고    scopus 로고
    • Other phase choices for the B matrix are used in the literature. Hence the matrices [formula omitted] will appear differently in various formulations of RPA and CHF
  • 35
    • 84950526870 scopus 로고    scopus 로고
    • All occupied orbitals are assumed localized. The terms bond and bond-bond contributions accordingly include core, lone-pair contributions
  • 40
    • 0346505496 scopus 로고
    • Within conventional CHF such optimizations have been discussed by and R. Yaris, Ref. 11
    • (1975) Chem. Phys. Lett. , vol.36 , pp. 129
    • Sadlej, A.J.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.