Perturbative treatment of triple excitations in coupled-cluster calculations of nuclear magnetic shielding constants

Journal of Chemical Physics

Volumn 104, Issue 7, 1996, Pages 2574-2583

  Gauss, Jürgen ^a,c   Stanton, John F ^b  

^a UNIVERSITY OF KARLSRUHE   (Germany)

^b UNIVERSITY OF TEXAS AT AUSTIN   (United States)

^c JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000789447     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.471005     Document Type: Article

References (72)

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72. The qz2p basis consists of a (11s7p2d/6s4p2d) contraction for C, N, O, F, and a (6s2p/3s2p) contraction for H. The exponents of the polarization functions have been chosen as follows: α(d) =1.39 and 0.46 for C, α(d) = 1.73 and 0.58 for N α(d)=2.08 and 0.69 for O, α(d)=2.42 and 0.81 for F, and α(p) = 1.39 and 0.46 for H. The pz3d1f basis is identical to the pz3d2f basis except that for computational reasons only one f-function is included. The exponents for the latter have been taken from Ref. 52. Note that the full set of Cartesian functions have been used in all chemical shift calculations in order to be consistent with previous work.