Premium
Bulk properties from finite cluster calculations. VIII. Benchmark calculations of the efficiency of extrapolation methods for the HF and MP2 energies of polyacenes
Author(s) -
Cioslowski Jerzy,
Weniger Ernst Joachim
Publication year - 1993
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540141209
Subject(s) - extrapolation , iterated function , benchmark (surveying) , interpolation (computer graphics) , computation , coupled cluster , mathematics , cluster (spacecraft) , algorithm , physics , statistical physics , computer science , chemistry , quantum mechanics , mathematical analysis , molecule , geodesy , geography , motion (physics) , classical mechanics , programming language
Abstract The total energies per unit cell of both the undistorted and the Peierls‐distorted polyacene polymers are computed from the respective HF/6‐311G** and MP2/6‐311G** finite‐cluster data using 40 different extrapolation schemes. The benchmark calculations, which aim at assessing the efficiency of extrapolation methods, clearly show that the best procedure for obtaining rapidly converging bulk properties should involve computation of the energy differences, followed by rational extrapolation techniques such Wynn's p algorithm or its iteration, both with the interpolation points x n = ( n + 1) 2 , and closely related extrapolation methods, or Wynn's ε algorithm and its close relative, Aitken's iterated Δ 2 algorithm. © John Wiley & Sons, Inc.