A parallelized integral-direct second-order M?ller–Plesset perturbation theory method with a fragment molecular orbital scheme

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• 作者：Yuji Mochizuki ; Tatsuya Nakano ; Shigeru Koikegami ; Souichirou Tanimori ; Yukinobu Abe ; Umpei Nagashima and Kazuo Kitaura
• 关键词：Fragment molecular orbital ; Second ; order M&oslash ; ller ; Plesset perturbation theory ; Parallelism ; Integral transformation ; Density matrix
• 刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
• 出版年：2004
• 出版时间：December 2004
• 年：2004
• 卷：112
• 期：5-6
• 页码：442-452
• 全文大小：335 KB
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Theoretical and Computational Chemistry
  Inorganic Chemistry
  Organic Chemistry
  Physical Chemistry
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：1432-2234

文摘

We propose a parallelized integral-direct algorithm of the second-order Møller–Plesset perturbation theory (MP2) as a size-consistent correlated method. The algorithm is a modification of the recipe by Mochizuki et al. [(1996) Theor Chim Acta 93:211]. There is no need to communicate the bulky data of integrals across worker processes, keeping the formal fifth-power dependence on the number of basis functions. A multiple integral screening procedure is incorporated to reduce the operation costs effectively. An approximate MP2 density matrix can also be directly calculated through the integral contraction with orbital energies. We implement the MP2 code by accepting Kitauras fragment molecular orbital (FMO) scheme as in the program ABINIT-MP developed by Nakano et al. [(2002) Chem Phys Lett 351:475]. The error in the FMO–MP2 energies is found to be within the order of the chemical accuracy. Timing and parallel acceleration results are shown for test molecules.