Development of Integral Transformation Modules for Correlated Calculations

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  • MOCHIZUKI Yuji
    Advancesoft Inc. & Institute for Industrial Science, Center for Collaborative Research, The University of Tokyo
  • NAGASHIMA Umpei
    Grid Technology Research Center, National Institute for Advanced Industrial Science and Technology

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  • 電子相関計算用積分変換モジュールの開発
  • デンシ ソウカン ケイサンヨウ セキブン ヘンカン モジュール ノ カイハツ

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Abstract

Integral transformation from basis functions to molecular orbitals is necessary in configuration-based correlation treatments of molecular orbital calculations. In particular, the processing of two-electron integrals having fourth power dependence of the number of basis functions can be costly, thus care should be taken to reduce the operation counts as far as possible. In this contribution, we report a development of integral transformation modules, based on Yamamoto-Nagashima's algorithm (J. Comp. Chem., 9, 627 (1988)) by which only non-zero integrals within threshold are efficiently processed. The BLAS routines, DAXPY and DDOT are used in the innermost part of the transformation step.

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