The electron correlation cusp: I. Overview and partial wave analysis of the Kais function

Theoretical Chemistry Accounts

Volumn 94, Issue 6, 1996, Pages 345-381

  King, Harry F ^a  

^a UNIVERSITY AT BUFFALO   (United States)

Author keywords

Configuration interaction convergence; Correlation cusp; Electron correlation; Hooke's law model; Partial wave analysis

Indexed keywords

EID: 0001834725     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (86)

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75. 1 appears in this paper it is given by Eq. (47) in the special case of the Kais function
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77. For a closely related treatment see pp. 1187-1188 and Appendix E in Hill's 1985 paper [11].
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80. kfor integral values of k ≥ -1
81. 2
82. All numerical and nonnumerical computations for this paper were carried out on a small work station, either a Sun/4 with 16 Mbytes of memory or a Silicon Graphics Indy with 32 Mbytes
83. Polygamma functions are discussed in Sects. 6,4 and 6.8 in Ref. [53]. For a useful asymptotic expansion in terms of Bernoulli numbers, see Eq. (6.4.11) and Table 23.2
84. See pp. 1182-1183 in Hill's 1985 paper [11]
85. 2 = -b/4 = 0.00791400 where a and b, obtained by fitting variationally computed energy increments, are reported on p. 36 in Ref. [36]. These estimates agree well with the more accurate values reported in Table 10 taken from Ref. [11]
86. 2 coefficients are proportional to the third and fourth moments, respectively, of the corresponding radial distribution function